IMASC 2.0: a powerful combination of experiment and theory

Schematic of approach to design of selective catalysts in IMASC 2.0

IMASC 2.0 will develop quantitative tools for predicting and controlling selectivity through manipulation of the kinetics of key elementary steps by directed modification of complex interfaces and alloy compositions in a broad set of catalyst materials and for a key set of reactions. As demonstrated in IMASC 1.0, such transformative advances are now feasible because of our ability to determine mechanisms on the molecular scale to: (a) rapidly identify candidate materials with specific sites that may enhance key reactive steps using advanced theory; (b) design and synthesize precisely controlled nanomaterials; and (c) understand catalyst evolution under working conditions—all enabled by advances in experimental and theoretical methodology. To realize the goal of developing fundamental principles leading to enhancing reaction selectivity for key catalytic processes, a broad range of capabilities that integrate experiment and computation is required—an effort that is only possible in a well-managed EFRC, and more specifically IMASC 2.0.