Publications

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2023

Stable and Efficient Ir Nanoshells for Oxygen Reduction and Evolution Reactions
A. C. Foucher, D. J. Rosen, S. Yang, D. Ferreira Sanchez, I. Sadykov, D. Grolimund, A. I. Frenkel, C. B. Murray, E. A. Stach
Chemistry of Materials (2023), 35, pp 4572-4580
DOI: 10.1021/acs.chemmater.3c00970 IMASC key: Foucher2023

Boosting the H₂-D₂ Exchange Activity of Dilute Nanoporous Ti-Cu Catalysts through Oxidation-Reduction Cycle-Induced Restructuring
A. C. Foucher, J. D. Lee, Z. Qi, G. Li, G. Ouyang, J. Cui, J. A. Boscoboinik, C. M. Friend, J. Biener, E. A. Stach
Advanced Engineering Materials (2023), 25, pp
DOI: 10.1002/adem.202201724 IMASC key: Foucher2022f

Mechanistic Insights into Nonoxidative Ethanol Dehydrogenation on NiCu Single-Atom Alloys
D. A. Patel, G. Giannakakis, G. Yan, H. T. Ngan, P. Yu, R. T. Hannagan, P. L. Kress, J. Shan, P. Deshlahra, P. Sautet, E. C. H. Sykes
ACS Catalysis (2023), 13, pp 4290-4303
DOI: 10.1021/acscatal.3c00275 IMASC key: Patel2022

Synthesis and Characterization of Stable Cu-Pt Nanoparticles under Reductive and Oxidative Conditions
A. C. Foucher, S. Yang, D. J. Rosen, R. Huang, J. B. Pyo, O. Kwon, C. J. Owen, D. F. Sanchez, I. I. Sadykov, D. Grolimund, B. Kozinsky, A. I. Frenkel, R. J. Gorte, C. B. Murray, E. A. Stach
Journal of the American Chemical Society (2023), 145, pp 5410-5421
DOI: 10.1021/jacs.2c13666 IMASC key: Foucher2023a

Achieving Ultra-High Selectivity to Hydrogen Production from Formic Acid on Pd-Ag Alloys
M. Karatok, H. T. Ngan, X. Jia, C. R. O'Connor, J. A. Boscoboinik, D. J. Stacchiola, P. Sautet, R. J. Madix
Journal of the American Chemical Society (2023), 145, pp 5114-5124
DOI: 10.1021/jacs.2c11323 IMASC key: Karatok2023

Revealing local order via high energy EELS
J. Hart, A. Lang, Y. Li, S. Shahrezaei, D. Alix-Williams, M. Falk, S. Mathaudhu, A. Frenkel, M. Taheri
Materials Today Nano (2023), 21, pp 100298
DOI: 10.1016/j.mtnano.2022.100298 IMASC key: Hart2023

A Priori Design of Dual-Atom Alloy Sites and Experimental Demonstration of Ethanol Dehydrogenation and Dehydration on PtCrAg
P. L. Kress, S. Zhang, Y. Wang, V. Cnar, C. M. Friend, E. C. H. Sykes, M. M. Montemore
Journal of the American Chemical Society (2023), , pp
DOI: 10.1021/jacs.2c13577 IMASC key: Kress2022

Learning local equivariant representations for large-scale atomistic dynamics
A. Musaelian, S. Batzner, A. Johansson, L. Sun, C. J. Owen, M. Kornbluth, B. Kozinsky
Nature Communications (2023), 14, pp 579
DOI: 10.1038/s41467-023-36329-y IMASC key: Musaelian2023

2022

Hydrogen Dissociation Controls 1-Hexyne Selective Hydrogenation on Dilute Pd-in-Au Catalysts
H. T. Ngan, G. Yan, J. E. S. van der Hoeven, R. J. Madix, C. M. Friend, P. Sautet
ACS Catalysis (2022), 12, pp 13321-13333
DOI: 10.1021/acscatal.2c03560 IMASC key: Ngan2022

Atomic-Scale STEM Analysis Shows Structural Changes of Au-Pd Nanoparticles in Various Gaseous Environments
A. C. Foucher, C. J. Owen, T. Shirman, J. Aizenberg, B. Kozinsky, E. A. Stach
The Journal of Physical Chemistry C (2022), 126, pp 18047-18056
DOI: 10.1021/acs.jpcc.2c05929 IMASC key: Foucher2022e

Unraveling 1-Hexene Hydrogenation over Dilute Pd-in-Au Alloys
J. E. S. van der Hoeven, H. T. Ngan, G. Yan, J. Aizenberg, R. J. Madix, P. Sautet, C. M. Friend
The Journal of Physical Chemistry C (2022), 126, pp 15710-15723
DOI: 10.1021/acs.jpcc.2c04982 IMASC key: vanderhoeven2022c

Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt
J. Vandermause, Y. Xie, J. S. Lim, C. J. Owen, B. Kozinsky
Nature Communications (2022), 13, pp 5183
DOI: 10.1038/s41467-022-32294-0 IMASC key: vandermause2022

Facilitating Hydrogen Dissociation over Dilute Nanoporous Ti-Cu Catalysts
J. D. Lee, Z. Qi, A. C. Foucher, H. T. Ngan, K. Dennis, J. Cui, I. I. Sadykov, E. J. Crumlin, P. Sautet, E. A. Stach, C. M. Friend, R. J. Madix, J. Biener
Journal of the American Chemical Society (2022), 144, pp 16778-16791
DOI: 10.1021/jacs.2c00830 IMASC key: Lee2022b

Direct Observation of Solvent-Reaction Intermediate Interactions in Heterogeneously Catalyzed Alcohol Coupling
E. Muramoto, D. A. Patel, W. Chen, P. Sautet, E. C. H. Sykes, R. J. Madix
Journal of the American Chemical Society (2022), 144, pp 17387-17398
DOI: 10.1021/jacs.2c02199 IMASC key: muramoto2022

Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System
C. Zhou, H. T. Ngan, J. S. Lim, Z. Darbari, A. Lewandowski, D. J. Stacchiola, B. Kozinsky, P. Sautet, J. A. Boscoboinik
Journal of the American Chemical Society (2022), 144, pp 15132-15142
DOI: 10.1021/jacs.2c04871 IMASC key: Zhou2022

Evaporation-Induced Self-Assembly of Metal Oxide Inverse Opals: From Synthesis to Applications
J. E. van der Hoeven, A. V. Shneidman, N. J. Nicolas, J. Aizenberg
Accounts of Chemical Research (2022), 55, pp 1809-1820
DOI: 10.1021/acs.accounts.2c00087 IMASC key: vanderhoeven2022b

Z-Contrast Enhancement in Au-Pt Nanocatalysts by Correlative X-ray Absorption Spectroscopy and Electron Microscopy: Implications for Composition Determination
Y. Liu, M. Xie, N. Marcella, A. C. Foucher, E. A. Stach, M. R. Knecht, A. I. Frenkel
ACS Applied Nano Materials (2022), , pp
DOI: 10.1021/acsanm.2c00393 IMASC key: Liu2022

Comment on "STM study of the (111) and (100) surfaces of PdAg, Surf. Sci. 417 (1998) 292-300"³ and references therein
T. Egle, T. J. Cavanaugh, C. M. Friend
Surface Science (2022), 720, pp 122048
DOI: 10.1016/j.susc.2022.122048 IMASC key: Egle2021b

Synthesis and Characterization of Core-Shell Cu-Ru, Cu-Rh, and Cu-Ir Nanoparticles
A. C. Foucher, S. Yang, D. J. Rosen, J. D. Lee, R. Huang, Z. Jiang, F. G. Barrera, K. Chen, G. G. Hollyer, C. M. Friend, R. J. Gorte, C. B. Murray, E. A. Stach
Journal of the American Chemical Society (2022), 144, pp 7919-7928
DOI: 10.1021/jacs.2c02538 IMASC key: Foucher2022b

Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites
J. D. Lee, J. B. Miller, A. V. Shneidman, L. Sun, J. F. Weaver, J. Aizenberg, J. Biener, J. A. Boscoboinik, A. C. Foucher, A. I. Frenkel, J. E. S. van der Hoeven, B. Kozinsky, N. Marcella, M. M. Montemore, H. T. Ngan, C. R. O'Connor, C. J. Owen, D. J. Stacchiola, E. A. Stach, R. J. Madix, P. Sautet, C. M. Friend
Chemical Reviews (2022), 122, pp 8758-8808
DOI: 10.1021/acs.chemrev.1c00967 IMASC key: Lee2022

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials
S. Batzner, A. Musaelian, L. Sun, M. Geiger, J. P. Mailoa, M. Kornbluth, N. Molinari, T. E. Smidt, B. Kozinsky
Nature Communications (2022), 13, pp 2453
DOI: 10.1038/s41467-022-29939-5 IMASC key: Batzner2021

Shifts in valence states in bimetallic MXenes revealed by electron energy-loss spectroscopy (EELS)
A. C. Foucher, M. Han, C. E. Shuck, K. Maleski, Y. Gogotsi, E. A. Stach
2D Materials (2022), 9, pp 025004
DOI: 10.1088/2053-1583/ac4ba2 IMASC key: Foucher2022d

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events
L. Sun, J. Vandermause, S. Batzner, Y. Xie, D. Clark, W. Chen, B. Kozinsky
Journal of Chemical Theory and Computation (2022), 18, pp 2341-2353
DOI: 10.1021/acs.jctc.1c00143 IMASC key: Sun2021

Dynamical Change of Valence States and Structure in NiCu₃ Nanoparticles during Redox Cycling
A. C. Foucher, N. Marcella, J. D. Lee, R. Tappero, C. B. Murray, A. I. Frenkel, E. A. Stach
The Journal of Physical Chemistry C (2022), 126, pp 1991-2002
DOI: 10.1021/acs.jpcc.1c10824 IMASC key: foucher2022

Decoding reactive structures in dilute alloy catalysts
N. Marcella, J. S. Lim, A. M. Plonka, G. Yan, C. J. Owen, J. E. S. van der Hoeven, A. C. Foucher, H. T. Ngan, S. B. Torrisi, N. S. Marinkovic, E. A. Stach, J. F. Weaver, J. Aizenberg, P. Sautet, B. Kozinsky, A. I. Frenkel
Nature Communications (2022), 13, pp 832
DOI: 10.1038/s41467-022-28366-w IMASC key: Marcella2021

Catalysis
G. O. Kayode, S. Zhang, M. M. Montemore
(2022), 34, pp 17-55
DOI: 10.1039/9781839165962-00017 IMASC key: Kayode2022

Tuning reactivity in trimetallic dual-atom alloys: molecular-like electronic states and ensemble effects
S. Zhang, E. C. H. Sykes, M. M. Montemore
Chemical Science (2022), 13, pp 14070-14079
DOI: 10.1039/D2SC03650A IMASC key: Zhang2022

Toward benchmarking theoretical computations of elementary rate constants on catalytic surfaces: formate decomposition on Au and Cu
E. Muramoto, W. Chen, X. Jia, C. M. Friend, P. Sautet, R. J. Madix
Chemical Science (2022), 13, pp 804-815
DOI: 10.1039/D1SC05127J IMASC key: Muramoto2021

Exploiting the Liquid Phase to Enhance the Cross-Coupling of Alcohols over Nanoporous Gold Catalysts
N. M. Eagan, M. Luneau, C. M. Friend, R. J. Madix
ACS Catalysis (2022), 12, pp 183-192
DOI: 10.1021/acscatal.1c04383 IMASC key: eagan2021

2021

Structural and Valence State Modification of Cobalt in CoPt Nanocatalysts in Redox Conditions
A. C. Foucher, N. Marcella, J. D. Lee, D. J. Rosen, R. Tappero, C. B. Murray, A. I. Frenkel, E. A. Stach
ACS Nano (2021), 15, pp 20619-20632
DOI: 10.1021/acsnano.1c09450 IMASC key: foucher2021

On the Origin of Sinter-Resistance and Catalyst Accessibility in Raspberry-Colloid-Templated Catalyst Design
J. E. S. van der Hoeven, S. Krämer, S. Dussi, T. Shirman, K. K. Park, C. H. Rycroft, D. C. Bell, C. M. Friend, J. Aizenberg
Advanced Functional Materials (2021), 31, pp 2106876
DOI: 10.1002/adfm.202106876 IMASC key: vanderhoeven2021c

Mechanistic and Electronic Insights into a Working NiAu Single-Atom Alloy Ethanol Dehydrogenation Catalyst
G. Giannakakis, P. Kress, K. Duanmu, H. T. Ngan, G. Yan, A. S. Hoffman, Z. Qi, A. Trimpalis, L. Annamalai, M. Ouyang, J. Liu, N. Eagan, J. Biener, D. Sokaras, M. Flytzani-Stephanopoulos, S. R. Bare, P. Sautet, E. C. H. Sykes
Journal of the American Chemical Society (2021), 143, pp 21567-21579
DOI: 10.1021/jacs.1c09274 IMASC key: Giannakakis2021

Dilute Pd-in-Au alloy RCT-SiO₂ catalysts for enhanced oxidative methanol coupling
A. Filie, T. Shirman, A. C. Foucher, E. A. Stach, M. Aizenberg, J. Aizenberg, C. M. Friend, R. J. Madix
Journal of Catalysis (2021), 404, pp 943-953
DOI: 10.1016/j.jcat.2021.06.003 IMASC key: Filie2021

Surface structure of mass-selected niobium oxide nanoclusters on Au(111)
J. Wang, Y. Ma, M. Mahapatra, J. Kang, S. D. Senanayake, X. Tong, D. J. Stacchiola, M. G. White
Nanotechnology (2021), 32, pp 475601
DOI: 10.1088/1361-6528/ac1cc0 IMASC key: Wang2022

Probing Active Sites in Cu_xPd_y Cluster Catalysts by Machine-Learning-Assisted X-ray Absorption Spectroscopy
Y. Liu, A. Halder, S. Seifert, N. Marcella, S. Vajda, A. I. Frenkel
ACS Applied Materials & Interfaces (2021), 13, pp 53363-53374
DOI: 10.1021/acsami.1c06714 IMASC key: Liu2021

Quantifying oxygen induced surface enrichment of a dilute PdAu alloy catalyst
M. Karatok, R. J. Madix, J. E. S. van der Hoeven, J. Aizenberg, C. Reece
Catalysis Science & Technology (2021), 11, pp 7530-7534
DOI: 10.1039/D1CY01337H IMASC key: Karatok2021a

Regeneration of Active Surface Alloys during Cyclic Oxidation and Reduction: Oxidation of H₂ on Pd/Ag(111)
T. Egle, C. R. O'Connor, C. M. Friend
The Journal of Physical Chemistry Letters (2021), 12, pp 6752-6759
DOI: 10.1021/acs.jpclett.1c01367 IMASC key: Egle2021

Entropic Control of HD Exchange Rates over Dilute Pd-in-Au Alloy Nanoparticle Catalysts
J. E. S. van der Hoeven, H. T. Ngan, A. Taylor, N. M. Eagan, J. Aizenberg, P. Sautet, R. J. Madix, C. M. Friend
ACS Catalysis (2021), 11, pp 6971-6981
DOI: 10.1021/acscatal.1c01400 IMASC key: vanderhoeven2021b

Deciphering the Local Environment of Single-Atom Catalysts with X-ray Absorption Spectroscopy
Y. Li, A. I. Frenkel
Accounts of Chemical Research (2021), 54, pp 2660-2669
DOI: 10.1021/acs.accounts.1c00180 IMASC key: Li2021

Formation of a Ti-Cu(111) single atom alloy: Structure and CO binding
J. Shi, C. J. Owen, H. T. Ngan, S. Qin, V. Mehar, P. Sautet, J. F. Weaver
The Journal of Chemical Physics (2021), 154, pp 234703
DOI: 10.1063/5.0050800 IMASC key: shi2021

Mechanistic insights into carbon-carbon coupling on NiAu and PdAu single-atom alloys
P. Kress, R. Reocreux, R. Hannagan, T. Thuening, J. A. Boscoboinik, M. Stamatakis, E. C. H. Sykes
The Journal of Chemical Physics (2021), 154, pp 204701
DOI: 10.1063/5.0048977 IMASC key: Kress2021

Predicting X-ray Photoelectron Peak Shapes: the Effect of Electronic Structure
C. R. O'Connor, M. A. van Spronsen, M. Karatok, J. Boscoboinik, C. M. Friend, M. M. Montemore
The Journal of Physical Chemistry C (2021), 125, pp 10685-10692
DOI: 10.1021/acs.jpcc.1c01450 IMASC key: oconnor2021

Enhanced Catalysis under 2D Silica: A CO Oxidation Study
C. N. Eads, J. A. Boscoboinik, A. R. Head, A. Hunt, I. Waluyo, D. J. Stacchiola, S. A. Tenney
Angewandte Chemie International Edition (2021), 60, pp 10888-10894
DOI: 10.1002/anie.202013801 IMASC key: Eads2021

Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene
Y. Xie, J. Vandermause, L. Sun, A. Cepellotti, B. Kozinsky
npj Computational Materials (2021), 7, pp 40
DOI: 10.1038/s41524-021-00510-y IMASC key: Xie2021

Moving from Fundamental Knowledge of Kinetics and Mechanisms on Surfaces to Prediction of Catalyst Performance in Reactors
C. Reece, R. J. Madix
ACS Catalysis (2021), 11, pp 3048-3066
DOI: 10.1021/acscatal.0c05173 IMASC key: Reece2021

Latent Representation Learning for Structural Characterization of Catalysts
P. K. Routh, Y. Liu, N. Marcella, B. Kozinsky, A. I. Frenkel
The Journal of Physical Chemistry Letters (2021), 12, pp 2086-2094
DOI: 10.1021/acs.jpclett.0c03792 IMASC key: Routh2021

InAs Nanocrystals with Robust p-Type Doping
L. Asor, J. Liu, Y. Ossia, D. C. Tripathi, N. Tessler, A. I. Frenkel, U. Banin
Advanced Functional Materials (2021), 31, pp 2007456
DOI: 10.1002/adfm.202007456 IMASC key: Asor2020

Reconciling structure prediction of alloyed, ultrathin nanowires with spectroscopy
S. C. McGuire, A. M. Ebrahim, N. Hurley, L. Zhang, A. I. Frenkel, S. S. Wong
Chemical Science (2021), 12, pp 7158-7173
DOI: 10.1039/D1SC00627D IMASC key: mcguire2021

Rationalization of promoted reverse water gas shift reaction by Pt₃Ni alloy: Essential contribution from ensemble effect
H. Zhang, X. Wang, A. I. Frenkel, P. Liu
The Journal of Chemical Physics (2021), 154, pp 014702
DOI: 10.1063/5.0037886 IMASC key: Zhang2020

The role of oxygenated species in the catalytic self-coupling of MeOH on O pre-covered Au(111)
R. Reocreux, I. Fampiou, M. Stamatakis
Faraday Discussions (2021), 229, pp 251-266
DOI: 10.1039/C9FD00134D IMASC key: reocreux2019a

Raspberry colloid-templated approach for the synthesis of palladium-based oxidation catalysts with enhanced hydrothermal stability and low-temperature activity
T. Shirman, T. J. Toops, E. Shirman, A. V. Shneidman, S. Liu, K. Gurkin, J. Alvarenga, M. P. Lewandowski, M. Aizenberg, J. Aizenberg
Catalysis Today (2021), 360, pp 241-251
DOI: 10.1016/j.cattod.2020.03.037 IMASC key: Shirman2020a

The dynamic behavior of dilute metallic alloy Pd x Au 1-x /SiO₂ raspberry colloid templated catalysts under CO oxidation
A. Filie, T. Shirman, M. Aizenberg, J. Aizenberg, C. M. Friend, R. J. Madix
Catalysis Science & Technology (2021), 11, pp 4072-4082
DOI: 10.1039/D1CY00469G IMASC key: Filie2021b

Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts
M. Ouyang, K. G. Papanikolaou, A. Boubnov, A. S. Hoffman, G. Giannakakis, S. R. Bare, M. Stamatakis, M. Flytzani-Stephanopoulos, E. C. H. Sykes
Nature Communications (2021), 12, pp 1549
DOI: 10.1038/s41467-021-21555-z IMASC key: Ouyang2021

2020

Guidelines to Achieving High Selectivity for the Hydrogenation of α,β-Unsaturated Aldehydes with Bimetallic and Dilute Alloy Catalysts: A Review
M. Luneau, J. S. Lim, D. A. Patel, E. C. H. Sykes, C. M. Friend, P. Sautet
Chemical Reviews (2020), 120, pp 12834-12872
DOI: 10.1021/acs.chemrev.0c00582 IMASC key: Luneau2020

Oxophilicity Drives Oxygen Transfer at a Palladium-Silver Interface for Increased CO Oxidation Activity
V. Mehar, A. Almithn, T. Egle, M. Yu, C. R. O'Connor, M. Karatok, R. J. Madix, D. Hibbitts, J. F. Weaver
ACS Catalysis (2020), 10, pp 13878-13889
DOI: 10.1021/acscatal.0c03885 IMASC key: Mehar2020b

Confinement Effects on Furfuryl Alcohol Reactions over Porous Bilayer Silica-Modified Pd(111)
L. O. Mark, W. Chen, C. N. Eads, D. Lu, J. A. Boscoboinik, D. Stacchiola, J. W. Medlin, S. A. Tenney
The Journal of Physical Chemistry C (2020), 124, pp 25437-25446
DOI: 10.1021/acs.jpcc.0c09095 IMASC key: Mark2020

Rhombohedral Ordered Intermetallic Nanocatalyst Boosts the Oxygen Reduction Reaction
X. Zhao, H. Cheng, L. Song, L. Han, R. Zhang, G. Kwon, L. Ma, S. N. Ehrlich, A. I. Frenkel, J. Yang, K. Sasaki, H. L. Xin
ACS Catalysis (2021), 11, pp 184-192
DOI: 10.1021/acscatal.0c04021 IMASC key: Zhao2020a

Single-Atom Alloy Catalysis
R. T. Hannagan, G. Giannakakis, M. Flytzani-Stephanopoulos, E. C. H. Sykes
Chemical Reviews (2020), 120, pp 12044-12088
DOI: 10.1021/acs.chemrev.0c00078 IMASC key: Hannagan2020

Controlling Hydrocarbon (De)Hydrogenation Pathways with Bifunctional PtCu Single-Atom Alloys
R. Reocreux, P. L. Kress, R. T. Hannagan, V. Cnar, M. Stamatakis, E. C. H. Sykes
The Journal of Physical Chemistry Letters (2020), 11, pp 8751-8757
DOI: 10.1021/acs.jpclett.0c02455 IMASC key: Reocreux2020

Reduction of Oxidized Pd/Ag(111) Surfaces by H₂ : Sensitivity to PdO Island Size and Dispersion
M. Karatok, T. Egle, V. Mehar, C. R. O'Connor, M. Yu, C. M. Friend, J. F. Weaver
ACS Catalysis (2020), 10, pp 10117-10124
DOI: 10.1021/acscatal.0c03037 IMASC key: Karatok2020a

Facilitating hydrogen atom migration via a dense phase on palladium islands to a surrounding silver surface
C. R. O'Connor, K. Duanmu, D. A. Patel, E. Muramoto, M. A. van Spronsen, D. Stacchiola, E. C. H. Sykes, P. Sautet, R. J. Madix, C. M. Friend
Proceedings of the National Academy of Sciences (2020), 117, pp 22657-22664
DOI: 10.1073/pnas.2010413117 IMASC key: OConnor2020b

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics
J. S. Lim, J. Vandermause, M. A. van Spronsen, A. Musaelian, Y. Xie, L. Sun, C. R. O'Connor, T. Egle, N. Molinari, J. Florian, K. Duanmu, R. J. Madix, P. Sautet, C. M. Friend, B. Kozinsky
Journal of the American Chemical Society (2020), 142, pp 15907-15916
DOI: 10.1021/jacs.0c06401 IMASC key: Lim2020

PdCu Single Atom Alloys for the Selective Oxidation of Methanol to Methyl Formate at Low Temperatures
J. Shan, G. Giannakakis, J. Liu, S. Cao, M. Ouyang, M. Li, S. Lee, M. Flytzani-Stephanopoulos
Topics in Catalysis (2020), 63, pp 618-627
DOI: 10.1007/s11244-020-01288-x IMASC key: Shan2020

High-Performance Nitrogen-Doped Intermetallic PtNi Catalyst for the Oxygen Reduction Reaction
X. Zhao, C. Xi, R. Zhang, L. Song, C. Wang, J. S. Spendelow, A. I. Frenkel, J. Yang, H. L. Xin, K. Sasaki
ACS Catalysis (2020), 10, pp 10637-10645
DOI: 10.1021/acscatal.0c03036 IMASC key: Zhao2020

Stabilization of a nanoporous NiCu dilute alloy catalyst for non-oxidative ethanol dehydrogenation
N. Janvelyan, M. A. van Spronsen, C. H. Wu, Z. Qi, M. M. Montemore, J. Shan, D. N. Zakharov, F. Xu, J. A. Boscoboinik, M. B. Salmeron, E. A. Stach, M. Flyztani-Stephanopoulos, J. Biener, C. M. Friend
Catalysis Science & Technology (2020), 10, pp 5207-5217
DOI: 10.1039/D0CY00683A IMASC key: Janvelyan2020

Facile Decomposition of Organophosphonates by Dual Lewis Sites on a Fe₃ O₄ (111) Film
C. A. Walenta, F. Xu, C. Tesvara, C. R. O'Connor, P. Sautet, C. M. Friend
The Journal of Physical Chemistry C (2020), 124, pp 12432-12441
DOI: 10.1021/acs.jpcc.0c01708 IMASC key: Walenta2020

Predicting a Sharp Decline in Selectivity for Catalytic Esterification of Alcohols from van der Waals Interactions
C. Reece, M. Luneau, C. M. Friend, R. J. Madix
Angewandte Chemie (2020), 132, pp 10956-10959
DOI: 10.1002/ange.202001576 IMASC key: Reece2020a

Mechanism of the Accelerated Water Formation Reaction under Interfacial Confinement
M. Wang, C. Zhou, N. Akter, W. T. Tysoe, J. A. Boscoboinik, D. Lu
ACS Catalysis (2020), 10, pp 6119-6128
DOI: 10.1021/acscatal.9b05289 IMASC key: wang2020

Neural network assisted analysis of bimetallic nanocatalysts using X-ray absorption near edge structure spectroscopy
N. Marcella, Y. Liu, J. Timoshenko, E. Guan, M. Luneau, T. Shirman, A. M. Plonka, J. E. S. van der Hoeven, J. Aizenberg, C. M. Friend, A. I. Frenkel
Physical Chemistry Chemical Physics (2020), 22, pp 18902-18910
DOI: 10.1039/D0CP02098B IMASC key: Marcella2020

Density Functional Theory Investigation of Oxidation Intermediates on Gold and Gold-Silver Surfaces
M. G. Sensoy, M. M. Montemore
The Journal of Physical Chemistry C (2020), 124, pp 8843-8853
DOI: 10.1021/acs.jpcc.0c01386 IMASC key: Sensoy2020

Tuning reactivity layer-by-layer: formic acid activation on Ag/Pd(111)
M. Karatok, K. Duanmu, C. R. O'Connor, J. A. Boscoboinik, P. Sautet, R. J. Madix, C. M. Friend
Chemical Science (2020), 11, pp 6492-6499
DOI: 10.1039/D0SC01461C IMASC key: Karatok2020b

Hydrogen migration at restructuring palladium-silver oxide boundaries dramatically enhances reduction rate of silver oxide
C. R. O'Connor, M. A. van Spronsen, T. Egle, F. Xu, H. R. Kersell, J. Oliver-Meseguer, M. Karatok, M. Salmeron, R. J. Madix, C. M. Friend
Nature Communications (2020), 11, pp 1844
DOI: 10.1038/s41467-020-15536-x IMASC key: OConnor2019a

Enhancing catalytic performance of dilute metal alloy nanomaterials
M. Luneau, E. Guan, W. Chen, A. C. Foucher, N. Marcella, T. Shirman, D. M. A. Verbart, J. Aizenberg, M. Aizenberg, E. A. Stach, R. J. Madix, A. I. Frenkel, C. M. Friend
Communications Chemistry (2020), 3, pp 46
DOI: 10.1038/s42004-020-0293-2 IMASC key: Luneau2019b

Enhancing ORR Performance of Bimetallic PdAg Electrocatalysts by Designing Interactions between Pd and Ag
L. E. Betancourt, A. Rojas-Perez, I. Orozco, A. I. Frenkel, Y. Li, K. Sasaki, S. D. Senanayake, C. R. Cabrera
ACS Applied Energy Materials (2020), 3, pp 2342-2349
DOI: 10.1021/acsaem.9b01920 IMASC key: Bentacourt2019

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events
J. Vandermause, S. B. Torrisi, S. Batzner, Y. Xie, L. Sun, A. M. Kolpak, B. Kozinsky
npj Computational Materials (2020), 6, pp 20
DOI: 10.1038/s41524-020-0283-z IMASC key: Vandermause2020

Growth and auto-oxidation of Pd on single-layer AgO_x/Ag(111)
V. Mehar, C. R. O'Connor, T. Egle, M. Karatok, R. J. Madix, C. M. Friend, J. F. Weaver
Physical Chemistry Chemical Physics (2020), 22, pp 6202-6209
DOI: 10.1039/C9CP06973A IMASC key: Mehar2020

Morphology and reactivity of size-selected titanium oxide nanoclusters on Au(111)
K. R. Goodman, J. Wang, Y. Ma, X. Tong, D. J. Stacchiola, M. G. White
The Journal of Chemical Physics (2020), 152, pp 054714
DOI: 10.1063/1.5134453 IMASC key: Goodman2020

Reversible oxidation and reduction of gold-supported iron oxide islands at room temperature
Y. Jiang, Y. Zhu, D. Zhou, Z. Jiang, N. Si, D. Stacchiola, T. Niu
The Journal of Chemical Physics (2020), 152, pp 074710
DOI: 10.1063/1.5136279 IMASC key: Jiang2020

Carbon monoxide, CO(g), by high-resolution near-ambient-pressure x-ray photoelectron spectroscopy
C. R. O'Connor, J. A. Boscoboinik, M. Karatok, M. A. van Spronsen
Surface Science Spectra (2020), 27, pp 014002
DOI: 10.1116/1.5131166 IMASC key: Oconnor2020

Aggregated nanoparticles: Sample preparation and analysis by atom probe tomography
C. Barroo, A. J. Akey, D. C. Bell
Ultramicroscopy (2020), 218, pp 113082
DOI: 10.1016/j.ultramic.2020.113082 IMASC key: Barroo2020

Dual Lewis site creation for activation of methanol on Fe₃O₄ (111) thin films
F. Xu, W. Chen, C. A. Walenta, C. R. O'Connor, C. M. Friend
Chemical Science (2020), 11, pp 2448-2454
DOI: 10.1039/C9SC06149E IMASC key: Xu2020a

Changes in Ni-NiO equilibrium due to LaFeO₃ and the effect on dry reforming of CH₄
X. Mao, A. C. Foucher, E. A. Stach, R. J. Gorte
Journal of Catalysis (2020), 381, pp 561-569
DOI: 10.1016/j.jcat.2019.11.040 IMASC key: Mao2019a

New Role of Pd Hydride as a Sensor of Surface Pd Distributions in Pd-Au Catalysts
E. Guan, A. C. Foucher, N. Marcella, T. Shirman, M. Luneau, A. R. Head, D. M. A. Verbart, J. Aizenberg, C. M. Friend, D. Stacchiola, E. A. Stach, A. I. Frenkel
ChemCatChem (2020), 12, pp 717-721
DOI: 10.1002/cctc.201901847 IMASC key: Guan2019

2019

Effect of Frustrated Rotations on the Pre-Exponential Factor for Unimolecular Reactions on Surfaces: A Case Study of Alkoxy Dehydrogenation
W. Chen, L. Sun, B. Kozinsky, C. M. Friend, E. Kaxiras, P. Sautet, R. J. Madix
The Journal of Physical Chemistry C (2020), 124, pp 1429-1437
DOI: 10.1021/acs.jpcc.9b10017 IMASC key: Chen2019

Rh single atoms on TiO₂ dynamically respond to reaction conditions by adapting their site
Y. Tang, C. Asokan, M. Xu, G. W. Graham, X. Pan, P. Christopher, J. Li, P. Sautet
Nature Communications (2019), 10, pp 4488
DOI: 10.1038/s41467-019-12461-6 IMASC key: Tang2019

Efficient and selective carbon-carbon coupling on coke-resistant PdAu single-atom alloys
R. Reocreux, M. Uhlman, T. Thuening, P. Kress, R. Hannagan, M. Stamatakis, E. C. H. Sykes
Chemical Communications (2019), 55, pp 15085-15088
DOI: 10.1039/C9CC07932G IMASC key: Reocreux2019

Atomic-Scale Surface Structure and CO Tolerance of NiCu Single-Atom Alloys
D. A. Patel, R. T. Hannagan, P. L. Kress, A. C. Schilling, V. Cnar, E. C. H. Sykes
The Journal of Physical Chemistry C (2019), 123, pp 28142-28147
DOI: 10.1021/acs.jpcc.9b07513 IMASC key: Patel2019b

Achieving High Selectivity for Alkyne Hydrogenation at High Conversions with Compositionally Optimized PdAu Nanoparticle Catalysts in Raspberry Colloid-Templated SiO₂
M. Luneau, T. Shirman, A. C. Foucher, K. Duanmu, D. M. Verbart, P. Sautet, E. A. Stach, J. Aizenberg, R. J. Madix, C. M. Friend
ACS Catalysis (2020), 10, pp 441-450
DOI: 10.1021/acscatal.9b04243 IMASC key: Luneau2019a

Elucidating the composition of PtAg surface alloys with atomic-scale imaging and spectroscopy
D. A. Patel, P. L. Kress, L. A. Cramer, A. M. Larson, E. C. H. Sykes
The Journal of Chemical Physics (2019), 151, pp 164705
DOI: 10.1063/1.5124687 IMASC key: Patel2019

Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface
R. Reocreux, C. Michel, P. Fleurat-Lessard, P. Sautet, S. N. Steinmann
The Journal of Physical Chemistry C (2019), 123, pp 28828-28835
DOI: 10.1021/acs.jpcc.9b09863 IMASC key: Reocreux2019b

Evolution of steady-state material properties during catalysis: Oxidative coupling of methanol over nanoporous Ag_0.03Au_0.97
B. Zugic, M. A. van Spronsen, C. Heine, M. M. Montemore, Y. Li, D. N. Zakharov, S. Karakalos, B. A. Lechner, E. Crumlin, M. M. Biener, A. I. Frenkel, J. Biener, E. A. Stach, M. B. Salmeron, E. Kaxiras, R. J. Madix, C. M. Friend
Journal of Catalysis (2019), 380, pp 366-374
DOI: 10.1016/j.jcat.2019.08.041 IMASC key: Zugic2019

"Inverting" X-ray Absorption Spectra of Catalysts by Machine Learning in Search for Activity Descriptors
J. Timoshenko, A. I. Frenkel
ACS Catalysis (2019), 9, pp 10192-10211
DOI: 10.1021/acscatal.9b03599 IMASC key: Timoshenko2019c

Integrated Catalysis-Surface Science-Theory Approach to Understand Selectivity in the Hydrogenation of 1-Hexyne to 1-Hexene on PdAu Single-Atom Alloy Catalysts
J. Liu, M. B. Uhlman, M. M. Montemore, A. Trimpalis, G. Giannakakis, J. Shan, S. Cao, R. T. Hannagan, E. C. H. Sykes, M. Flytzani-Stephanopoulos
ACS Catalysis (2019), 9, pp 8757-8765
DOI: 10.1021/acscatal.9b00491 IMASC key: Liu2019

Morphology of Palladium Thin Film Deposited on a Two-Dimensional Bilayer Aluminosilicate
N. Akter, J. T. Sadowski, C. Zhou, J. Zhong, M. van Spronsen, Y. Xu, X. Tong, T. Kim, S. Tenney, A. R. Head, D. J. Stacchiola, J. A. Boscoboinik
Topics in Catalysis (2019), 62, pp 1067-1075
DOI: 10.1007/s11244-019-01193-y IMASC key: Akter2019

"Intelligent" Pt Catalysts Based on Thin LaCoO₃ Films Prepared by Atomic Layer Deposition
X. Mao, A. C. Foucher, E. A. Stach, R. J. Gorte
Inorganics (2019), 7, pp 113
DOI: 10.3390/inorganics7090113 IMASC key: Mao2019

Nanoscale crystallographic characterization of nanoporous catalyst by TKD
C. Barroo, A. J. Akey, D. C. Bell
Applied Surface Science (2019), 487, pp 1362-1365
DOI: 10.1016/j.apsusc.2019.05.187 IMASC key: Barroo2019

Dilute Pd/Au Alloy Nanoparticles Embedded in Colloid-Templated Porous SiO₂ : Stable Au-Based Oxidation Catalysts
M. Luneau, T. Shirman, A. Filie, J. Timoshenko, W. Chen, A. Trimpalis, M. Flytzani-Stephanopoulos, E. Kaxiras, A. I. Frenkel, J. Aizenberg, C. M. Friend, R. J. Madix
Chemistry of Materials (2019), 31, pp 5759-5768
DOI: 10.1021/acs.chemmater.9b01779 IMASC key: Luneau2019

"Intelligent" Pt Catalysts Studied on High-Surface-Area CaTiO₃ Films
C. Lin, A. C. Foucher, Y. Ji, C. D. Curran, E. A. Stach, S. McIntosh, R. J. Gorte
ACS Catalysis (2019), , pp 7318-7327
DOI: 10.1021/acscatal.9b01278 IMASC key: Lin2019

Atom Probe Tomography for Catalysis Applications: A Review
C. Barroo, A. J. Akey, D. C. Bell
Applied Sciences (2019), 9, pp 2721
DOI: 10.3390/app9132721 IMASC key: Barroo2019b

Automated Detection and Characterization of Surface Restructuring Events in Bimetallic Catalysts
J. S. Lim, N. Molinari, K. Duanmu, P. Sautet, B. Kozinsky
The Journal of Physical Chemistry C (2019), 123, pp 16332-16344
DOI: 10.1021/acs.jpcc.9b04863 IMASC key: Lim2019

Dissecting the Performance of Nanoporous Gold Catalysts for Oxygen-Assisted Coupling of Methanol with Fundamental Mechanistic and Kinetic Information
C. Reece, M. Luneau, R. J. Madix
ACS Catalysis (2019), 9, pp 4477-4487
DOI: 10.1021/acscatal.9b00664 IMASC key: Reece2019

NiAu single atom alloys for the selective oxidation of methacrolein with methanol to methyl methacrylate
A. Trimpalis, G. Giannakakis, S. Cao, M. Flytzani-Stephanopoulos
Catalysis Today (2019), , pp
DOI: 10.1016/j.cattod.2019.04.021 IMASC key: Trimpalis2019

Machine Learning Prediction of H Adsorption Energies on Ag Alloys
R. A. Hoyt, M. M. Montemore, I. Fampiou, W. Chen, G. Tritsaris, E. Kaxiras
Journal of Chemical Information and Modeling (2019), 59, pp 1357-1365
DOI: 10.1021/acs.jcim.8b00657 IMASC key: Hoyt2019

Probing Atomic Distributions in Mono- and Bimetallic Nanoparticles by Supervised Machine Learning
J. Timoshenko, C. J. Wrasman, M. Luneau, T. Shirman, M. Cargnello, S. R. Bare, J. Aizenberg, C. M. Friend, A. I. Frenkel
Nano Letters (2019), 19, pp 520-529
DOI: 10.1021/acs.nanolett.8b04461 IMASC key: Timoshenko2019b

Oxygen adsorption on spontaneously reconstructed Au(511)
F. Xu, M. M. Montemore, C. R. O'Connor, E. Muramoto, M. A. van Spronsen, R. J. Madix, C. M. Friend
Surface Science (2019), 679, pp 296-303
DOI: 10.1016/j.susc.2018.09.012 IMASC key: Xu2019

2018

(Please email jmiller@fas.harvard.edu for pre-2019 replication data)

Single Nickel Atoms Anchored on Nitrogen-Doped Graphene as a Highly Active Cocatalyst for Photocatalytic H₂ Evolution
Q. Zhao, J. Sun, S. Li, C. Huang, W. Yao, W. Chen, T. Zeng, Q. Wu, Q. Xu
ACS Catalysis (2018), 8, pp 11863-11874
DOI: 10.1021/acscatal.8b03737 IMASC key: Zhao2018

Reaction-Induced Excitations and Their Effect on Surface Chemistry
M. M. Montemore, R. Hoyt, G. Kolesov, E. Kaxiras
ACS Catalysis (2018), 8, pp 10358-10363
DOI: 10.1021/acscatal.8b03266 IMASC key: Montemore2018a

Crossing the great divide between single-crystal reactivity and actual catalyst selectivity with pressure transients
C. Reece, E. A. Redekop, S. Karakalos, C. M. Friend, R. J. Madix
Nature Catalysis (2018), 1, pp 852-859
DOI: 10.1038/s41929-018-0167-5 IMASC key: Reece2018

Dynamics of Surface Alloys: Rearrangement of Pd/Ag(111) Induced by CO and O₂
M. A. van Spronsen, K. Daunmu, C. R. O'Connor, T. Egle, H. Kersell, J. Oliver-Meseguer, M. B. Salmeron, R. J. Madix, P. Sautet, C. M. Friend
The Journal of Physical Chemistry C (2019), 123, pp 8312-8323
DOI: 10.1021/acs.jpcc.8b08849 IMASC key: VanSpronsen2018

Nonadiabatic Hydrogen Dissociation on Copper Nanoclusters
R. A. Hoyt, M. M. Montemore, E. Kaxiras
The Journal of Physical Chemistry Letters (2018), 9, pp 5339-5343
DOI: 10.1021/acs.jpclett.8b02133 IMASC key: Hoyt2018

Anhydrous Methanol and Ethanol Dehydrogenation at Cu(111) Step Edges
R. A. Hoyt, M. M. Montemore, E. C. H. Sykes, E. Kaxiras
The Journal of Physical Chemistry C (2018), 122, pp 21952-21962
DOI: 10.1021/acs.jpcc.8b06730 IMASC key: Hoyt2018a

Spatially Nonuniform Reaction Rates during Selective Oxidation on Gold
F. Xu, R. J. Madix, C. M. Friend
Journal of the American Chemical Society (2018), 140, pp 12210-12215
DOI: 10.1021/jacs.8b07438 IMASC key: Xu2018

Toward digitally controlled catalyst architectures: Hierarchical nanoporous gold via 3D printing
C. Zhu, Z. Qi, V. A. Beck, M. Luneau, J. Lattimer, W. Chen, M. A. Worsley, J. Ye, E. B. Duoss, C. M. Spadaccini, C. M. Friend, J. Biener
Science Advances (2018), 4, pp eaas9459
DOI: 10.1126/sciadv.aas9459 IMASC key: Zhu2018

Modular Design of Advanced Catalytic Materials Using Hybrid Organic-Inorganic Raspberry Particles
E. Shirman, T. Shirman, A. V. Shneidman, A. Grinthal, K. R. Phillips, H. Whelan, E. Bulger, M. Abramovitch, J. Patil, R. Nevarez, J. Aizenberg
Advanced Functional Materials (2018), 28, pp 1704559
DOI: 10.1002/adfm.201704559 IMASC key: Shirman2018a

Perspectives on the design of nanoparticle systems for catalysis
C. M. Friend, F. Xu
Faraday Discussions (2018), 208, pp 595-607
DOI: 10.1039/C8FD00124C IMASC key: Friend2018

Long-range ordering of stable, surface-bound intermediates: RAIRS, TPRS and STM studies of toluene oxidation on Ag(110)
X. Guo, A. Alemozafar, R. Madix
Catalysis, Structure & Reactivity (2018), 4, pp 1-7
DOI: 10.1080/2055074X.2018.1496611 IMASC key: Guo2018

NiCu single atom alloys catalyze the C H bond activation in the selective non- oxidative ethanol dehydrogenation reaction
J. Shan, J. Liu, M. Li, S. Lustig, S. Lee, M. Flytzani-Stephanopoulos
Applied Catalysis B: Environmental (2018), 226, pp 534-543
DOI: 10.1016/j.apcatb.2017.12.059 IMASC key: Shan2018

Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts
M. T. Darby, R. Reocreux, E. C. H. Sykes, A. Michaelides, M. Stamatakis
ACS Catalysis (2018), 8, pp 5038-5050
DOI: 10.1021/acscatal.8b00881 IMASC key: Darby2018

NiAu Single Atom Alloys for the Non-oxidative Dehydrogenation of Ethanol to Acetaldehyde and Hydrogen
G. Giannakakis, A. Trimpalis, J. Shan, Z. Qi, S. Cao, J. Liu, J. Ye, J. Biener, M. Flytzani-Stephanopoulos
Topics in Catalysis (2018), 61, pp 475-486
DOI: 10.1007/s11244-017-0883-0 IMASC key: Giannakakis2018

Synthetic Routes to Shaped AuPt Core-Shell Particles with Smooth Surfaces Based on Design Rules for Au Nanoparticle Growth
A. L. Stone, M. E. King, S. P. McDarby, D. D. Robertson, M. L. Personick
Particle & Particle Systems Characterization (2018), 35, pp 1700401
DOI: 10.1002/ppsc.201700401 IMASC key: Stone2018

Dry Dehydrogenation of Ethanol on Pt-Cu Single Atom Alloys
Z. Wang, R. A. Hoyt, M. El-Soda, R. J. Madix, E. Kaxiras, E. C. H. Sykes
Topics in Catalysis (2018), 61, pp 328-335
DOI: 10.1007/s11244-017-0856-3 IMASC key: Wang2018

Structural Differentiation of the Reactivity of Alcohols with Active Oxygen on Au(110)
F. Hiebel, S. Karakalos, Y. Xu, C. M. Friend, R. J. Madix
Topics in Catalysis (2018), 61, pp 299-307
DOI: 10.1007/s11244-017-0855-4 IMASC key: Hiebel2018

A Comparative Ab Initio Study of Anhydrous Dehydrogenation of Linear-Chain Alcohols on Cu(110)
W. Chen, E. D. Cubuk, M. M. Montemore, C. Reece, R. J. Madix, C. M. Friend, E. Kaxiras
The Journal of Physical Chemistry C (2018), 122, pp 7806-7815
DOI: 10.1021/acs.jpcc.8b01698 IMASC key: Chen2018

Identifying key descriptors in surface binding: interplay of surface anchoring and intermolecular interactions for carboxylates on Au(110)
C. R. O'Connor, F. Hiebel, W. Chen, E. Kaxiras, R. J. Madix, C. M. Friend
Chemical Science (2018), 9, pp 3759-3766
DOI: 10.1039/C7SC05313D IMASC key: OConnor2018

O₂ Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts
M. M. Montemore, M. A. van Spronsen, R. J. Madix, C. M. Friend
Chemical Reviews (2018), 118, pp 2816-2862
DOI: 10.1021/acs.chemrev.7b00217 IMASC key: Montemore2018

New Architectures for Designed Catalysts: Selective Oxidation using AgAu Nanoparticles on Colloid-Templated Silica
T. Shirman, J. Lattimer, M. Luneau, E. Shirman, C. Reece, M. Aizenberg, R. J. Madix, J. Aizenberg, C. M. Friend
Chemistry - A European Journal (2018), 24, pp 1833-1837
DOI: 10.1002/chem.201704552 IMASC key: Shirman2018

Synchrotron-based ambient pressure X-ray photoelectron spectroscopy of hydrogen and helium
J. Zhong, M. Wang, W. H. Hoffmann, M. A. van Spronsen, D. Lu, J. A. Boscoboinik
Applied Physics Letters (2018), 112, pp 091602
DOI: 10.1063/1.5022479 IMASC key: Zhong2018

Water facilitates oxygen migration on gold surfaces
F. Xu, I. Fampiou, C. R. O'Connor, S. Karakalos, F. Hiebel, E. Kaxiras, R. J. Madix, C. M. Friend
Physical Chemistry Chemical Physics (2018), 20, pp 2196-2204
DOI: 10.1039/C7CP06451A IMASC key: Xu2018a

Structure of the Clean and Oxygen-Covered Cu(100) Surface at Room Temperature in the Presence of Methanol Vapor in the 10-200 mTorr Pressure Range
B. Eren, H. Kersell, R. S. Weatherup, C. Heine, E. J. Crumlin, C. M. Friend, M. B. Salmeron
The Journal of Physical Chemistry B (2018), 122, pp 548-554
DOI: 10.1021/acs.jpcb.7b04681 IMASC key: Eren2018ik

Oxygen-Promoted Methane Activation on Copper
T. Niu, Z. Jiang, Y. Zhu, G. Zhou, M. A. van Spronsen, S. A. Tenney, J. A. Boscoboinik, D. Stacchiola
The Journal of Physical Chemistry B (2018), 122, pp 855-863
DOI: 10.1021/acs.jpcb.7b06956 IMASC key: Niu2018hq

Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C-H activation
M. D. Marcinkowski, M. T. Darby, J. Liu, J. M. Wimble, F. R. Lucci, S. Lee, A. Michaelides, M. Flytzani-Stephanopoulos, M. Stamatakis, E. C. H. Sykes
Nature Chemistry (2018), 10, pp 325-332
DOI: 10.1038/nchem.2915 IMASC key: Marcinkowski2018

General Effect of van der Waals Interactions on the Stability of Alkoxy Intermediates on Metal Surfaces
Y. Xu, W. Chen, E. Kaxiras, C. M. Friend, R. J. Madix
The Journal of Physical Chemistry B (2018), 122, pp 555-560
DOI: 10.1021/acs.jpcb.7b04952 IMASC key: Xu2018ke

2017

Nanoporous Metals with Structural Hierarchy: A Review
T. Juarez, J. Biener, J. Weissm\"uller, A. M. Hodge
Advanced Engineering Materials (2017), 19, pp 1700389
DOI: 10.1002/adem.201700389 IMASC key: Juarez2017ik

Dynamic restructuring drives catalytic activity on nanoporous gold-silver alloy catalysts
B. Zugic, L. Wang, C. Heine, D. N. Zakharov, B. A. J. Lechner, E. A. Stach, J. Biener, M. Salmeron, R. J. Madix, C. M. Friend
Nature Materials (2017), 16, pp 558-564
DOI: 10.1038/nmat4824 IMASC key: Zugic2017gd

First-Principles Study of Alkoxides Adsorbed on Au(111) and Au(110) Surfaces: Assessing the Roles of Noncovalent Interactions and Molecular Structures in Catalysis
F. Cheenicode Kabeer, W. Chen, R. J. Madix, C. M. Friend, A. Tkatchenko
The Journal of Physical Chemistry C (2017), 121, pp 27905-27914
DOI: 10.1021/acs.jpcc.7b06641 IMASC key: CheenicodeKabeer2017

Palladium-gold single atom alloy catalysts for liquid phase selective hydrogenation of 1-hexyne
J. Liu, J. Shan, F. R. Lucci, S. Cao, E. C. H. Sykes, M. Flytzani-Stephanopoulos
Catalysis Science and Technology (2017), 7, pp 4276-4284
DOI: 10.1039/c7cy00794a IMASC key: Liu2017fs

Multiscale Morphology of Nanoporous Copper Made from Intermetallic Phases
T. M. Egle, C. Barroo, N. Janvelyan, A. C. Baumgaertel, A. J. Akey, M. M. Biener, C. M. Friend, D. C. Bell, J. Biener
ACS Applied Materials & Interfaces (2017), 9, pp 25615-25622
DOI: 10.1021/acsami.7b05648 IMASC key: Egle2017dk

Microstructure and Crystallographic Determination of Nanoporous Catalysts.
C. Barroo, T. Egle, A. J. Akey, D. C. Bell, J. Biener
Microscopy and Microanalysis (2017), 23, pp 2108-2109
DOI: 10.1017/S1431927617011205 IMASC key: Barroo2017he

Sample Preparation and Analysis of Aggregated "˜Single Atom Alloy' Nanoparticles by Atom Probe Tomography
C. Barroo, A. J. Akey, J. Shan, M. Flytzani-Stephanopoulos, D. C. Bell
Microscopy and Microanalysis (2017), 23, pp 1906-1907
DOI: 10.1017/S1431927617010194 IMASC key: Barroo2017

Surface Structure Dependence of the Dry Dehydrogenation of Alcohols on Cu(111) and Cu(110)
Z. Wang, Y. Xu, M. El-Soda, F. R. Lucci, R. J. Madix, C. M. Friend, E. C. H. Sykes
The Journal of Physical Chemistry C (2017), 121, pp 12800-12806
DOI: 10.1021/acs.jpcc.7b02957 IMASC key: Wang2017gy

Effect of nanoscale flows on the surface structure of nanoporous catalysts
M. M. Montemore, A. Montessori, S. Succi, C. Barroo, G. Falcucci, D. C. Bell, E. Kaxiras
The Journal of Chemical Physics (2017), 146, pp 214703
DOI: 10.1063/1.4984614 IMASC key: Montemore2017jj

Selective non-oxidative dehydrogenation of ethanol to acetaldehyde and hydrogen on highly dilute NiCu alloys
J. Shan, N. Janvelyan, H. Li, J. Liu, T. M. Egle, J. Ye, M. M. Biener, J. Biener, C. M. Friend, M. Flytzani-Stephanopoulos
Applied Catalysis B: Environmental (2017), 205, pp 541-550
DOI: 10.1016/j.apcatb.2016.12.045 IMASC key: Shan2017gw

Macroscopic 3D Nanoporosity Formation by Dry Oxidation of AgAu Alloys
C. Barroo, M. M. Montemore, N. Janvelyan, B. Zugic, A. J. Akey, A. P. Magyar, J. Ye, E. Kaxiras, J. Biener, D. C. Bell
The Journal of Physical Chemistry C (2017), 121, pp 5115-5122
DOI: 10.1021/acs.jpcc.6b12847 IMASC key: Barroo2017fu

Heterogeneous Catalysis: A Central Science for a Sustainable Future
C. M. Friend, B. Xu
Accounts of Chemical Research (2017), 50, pp 517-521
DOI: 10.1021/acs.accounts.6b00510 IMASC key: Friend2017iz

Selective Oxygen-Assisted Reactions of Alcohols and Amines Catalyzed by Metallic Gold: Paradigms for the Design of Catalytic Processes
M. L. Personick, R. J. Madix, C. M. Friend
ACS Catalysis (2017), 7, pp 965-985
DOI: 10.1021/acscatal.6b02693 IMASC key: Personick2017hl

Oxidation of Cyclohexene Catalyzed by Nanoporous Au(Ag) in Liquid Phase
J. Dou, Y. Tang, L. Nguyen, X. Tong, P. S. Thapa, F. F. Tao
Catalysis Letters (2017), 147, pp 442-452
DOI: 10.1007/s10562-016-1883-6 IMASC key: Dou2017

2016

Self-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surface
F. Hiebel, B. Shong, W. Chen, R. J. Madix, E. Kaxiras, C. M. Friend
Nature Communications (2016), 7, pp 13139
DOI: 10.1038/ncomms13139 IMASC key: Hiebel2016kw

Active sites for methanol partial oxidation on nanoporous gold catalysts
L. Wang, M. L. Personick, S. Karakalos, R. Fushimi, C. M. Friend, R. J. Madix
Journal of Catalysis (2016), 344, pp 778-783
DOI: 10.1016/j.jcat.2016.08.012 IMASC key: Wang2016ec

Active site densities, oxygen activation and adsorbed reactive oxygen in alcohol activation on npAu catalysts
L. Wang, C. M. Friend, R. Fushimi, R. J. Madix
Faraday Discussions (2016), 188, pp 57-67
DOI: 10.1039/C5FD00161G IMASC key: Wang2016bz

Noncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold
S. Karakalos, Y. Xu, F. Cheenicode Kabeer, W. Chen, J. C. F. Rodr\'iguez-Reyes, A. Tkatchenko, E. Kaxiras, R. J. Madix, C. M. Friend
Journal of the American Chemical Society (2016), 138, pp 15243-15250
DOI: 10.1021/jacs.6b09450 IMASC key: Karakalos2016gb

DSMC-LBM mapping scheme for rarefied and non-rarefied gas flows
G. Di Staso, H. Clercx, S. Succi, F. Toschi
Journal of Computational Science (2016), 17, pp 357-369
DOI: 10.1016/j.jocs.2016.04.011 IMASC key: DiStaso2016jc

Effects of Knudsen diffusivity on the effective reactivity of nanoporous catalyst media
A. Montessori, P. Prestininzi, M. La Rocca, G. Falcucci, S. Succi, E. Kaxiras
Journal of Computational Science (2016), 17, pp 377-383
DOI: 10.1016/j.jocs.2016.04.006 IMASC key: Montessori2016ju

A study of the O/Ag(111) system with scanning tunneling microscopy and x-ray photoelectron spectroscopy at ambient pressures
C. Heine, B. Eren, B. A. Lechner, M. Salmeron
Surface Science (2016), 652, pp 51-57
DOI: 10.1016/j.susc.2016.02.012 IMASC key: Heine2016ht

Recycling of CO₂ : Probing the Chemical State of the Ni(111) Surface during the Methanation Reaction with Ambient-Pressure X-Ray Photoelectron Spectroscopy
C. Heine, B. A. J. Lechner, H. Bluhm, M. Salmeron
Journal of the American Chemical Society (2016), 138, pp 13246-13252
DOI: 10.1021/jacs.6b06939 IMASC key: Heine2016cc

Enhancing the Hydrogen Activation Reactivity of Nonprecious Metal Substrates via Confined Catalysis Underneath Graphene
Y. Zhou, W. Chen, P. Cui, J. Zeng, Z. Lin, E. Kaxiras, Z. Zhang
Nano Letters (2016), 16, pp 6058-6063
DOI: 10.1021/acs.nanolett.6b02052 IMASC key: Zhou2016kb

Catalytic production of methyl acrylates by gold-mediated cross coupling of unsaturated aldehydes with methanol
S. Karakalos, B. Zugic, K. J. Stowers, M. M. Biener, J. Biener, C. M. Friend, R. J. Madix
Surface Science (2016), 652, pp 58-66
DOI: 10.1016/j.susc.2016.03.017 IMASC key: Karakalos2016fy

How Does Nanoporous Gold Dissociate Molecular Oxygen?
M. M. Montemore, R. J. Madix, E. Kaxiras
The Journal of Physical Chemistry C (2016), 120, pp 16636-16640
DOI: 10.1021/acs.jpcc.6b03371 IMASC key: Montemore2016ka

Water co-catalyzed selective dehydrogenation of methanol to formaldehyde and hydrogen
J. Shan, F. R. Lucci, J. Liu, M. El-Soda, M. D. Marcinkowski, L. F. Allard, E. C. H. Sykes, M. Flytzani-Stephanopoulos
Surface Science (2016), 650, pp 121-129
DOI: 10.1016/j.susc.2016.02.010 IMASC key: Shan2016if

Direct visualization of quasi-ordered oxygen chain structures on Au(110)-(1 x 2)
F. Hiebel, M. Montemore, E. Kaxiras, C. Friend
Surface Science (2016), 650, pp 5-10
DOI: 10.1016/j.susc.2015.09.018 IMASC key: Hiebel2016fh

Surface Modifications during a Catalytic Reaction: a Combined APT and FIB/SEM Analysis of Surface Segregation
C. Barroo, N. Janvelyan, B. Zugic, A. P. Magyar, A. J. Akey, J. Biener, C. M. Friend, D. C. Bell
Microscopy and Microanalysis (2016), 22, pp 356-357
DOI: 10.1017/S1431927616002634 IMASC key: Barroo2016in

Mapping reactive flow patterns in monolithic nanoporous catalysts
G. Falcucci, S. Succi, A. Montessori, S. Melchionna, P. Prestininzi, C. Barroo, D. C. Bell, M. M. Biener, J. Biener, B. Zugic, E. Kaxiras
Microfluidics and Nanofluidics (2016), 20, pp 105
DOI: 10.1007/s10404-016-1767-5 IMASC key: Falcucci2016iv

Development of a reaction cell for in-situ/operando studies of surface of a catalyst under a reaction condition and during catalysis
L. Nguyen, F. F. Tao
Review of Scientific Instruments (2016), 87, pp 064101
DOI: 10.1063/1.4946877 IMASC key: Nguyen2016fr

Preparation, Structure, and Surface Chemistry of Ni-Au Single Atom Alloys
Z. Wang, M. T. Darby, A. J. Therrien, M. El-Soda, A. Michaelides, M. Stamatakis, E. C. H. Sykes
The Journal of Physical Chemistry C (2016), 120, pp 13574-13580
DOI: 10.1021/acs.jpcc.6b03473 IMASC key: Wang2016gb

Atomic-Scale Observations of Catalyst Structures under Reaction Conditions and during Catalysis
F. F. Tao, P. A. Crozier
Chemical Reviews (2016), 116, pp 3487-3539
DOI: 10.1021/cr5002657 IMASC key: Tao2016jv

Continuous Catalytic Production of Methyl Acrylates from Unsaturated Alcohols by Gold: The Strong Effect of C=C Unsaturation on Reaction Selectivity
B. Zugic, S. Karakalos, K. J. Stowers, M. M. Biener, J. Biener, R. J. Madix, C. M. Friend
ACS Catalysis (2016), 6, pp 1833-1839
DOI: 10.1021/acscatal.5b02902 IMASC key: Zugic2016gw

Catalyst design for enhanced sustainability through fundamental surface chemistry
M. L. Personick, M. M. Montemore, E. Kaxiras, R. J. Madix, J. Biener, C. M. Friend
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences (2016), 374, pp 20150077
DOI: 10.1098/rsta.2015.0077 IMASC key: Personick2016ix

Controlling O coverage and stability by alloying Au and Ag
M. M. Montemore, E. D. Cubuk, J. E. Klobas, M. Schmid, R. J. Madix, C. M. Friend, E. Kaxiras
Physical Chemistry Chemical Physics (2016), 18, pp 26844-26853
DOI: 10.1039/C6CP05611C IMASC key: Montemore2016ca

2015

Nanoporous Gold: Understanding the Origin of the Reactivity of a 21st Century Catalyst Made by Pre-Columbian Technology
J. Biener, M. M. Biener, R. J. Madix, C. M. Friend
ACS Catalysis (2015), 5, pp 6263-6270
DOI: 10.1021/acscatal.5b01586 IMASC key: Biener2015jl

Lattice Boltzmann approach for complex nonequilibrium flows
A. Montessori, P. Prestininzi, M. La Rocca, S. Succi
Physical Review E (2015), 92, pp 043308
DOI: 10.1103/PhysRevE.92.043308 IMASC key: Montessori2015ib

Exploiting basic principles to control the selectivity of the vapor phase catalytic oxidative cross-coupling of primary alcohols over nanoporous gold catalysts
L. Wang, K. J. Stowers, B. Zugic, M. L. Personick, M. M. Biener, J. Biener, C. M. Friend, R. J. Madix
Journal of Catalysis (2015), 329, pp 78-86
DOI: 10.1016/j.jcat.2015.04.022 IMASC key: Wang2015bf

Catalysis and Atom Probe Tomography: Recent Progresses and Future Developments towards the Analysis of Nanoporous Samples
C. Barroo, A. P. Magyar, D. C. Bell
Microscopy and Microanalysis (2015), 21, pp 855-856
DOI: 10.1017/S1431927615005073 IMASC key: Barroo2015tu

Ozone-Activated Nanoporous Gold: A Stable and Storable Material for Catalytic Oxidation
M. L. Personick, B. Zugic, M. M. Biener, J. Biener, R. J. Madix, C. M. Friend
ACS Catalysis (2015), 5, pp 4237-4241
DOI: 10.1021/acscatal.5b00330 IMASC key: Personick2015dw

Integrated Mesoscale Architectures for Sustainable Catalysis

A DOE Energy Frontier Research Center