Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis.

ABSTRACT: The direct synthesis of complex chemicals from simple precursors (such as syngas) is one of the main objectives of current research in heterogeneous catalysis. To rationally design catalytic materials for this purpose, it is essential to identify the critical elementary reaction steps that ultimately determine a catalyst's activity and selectivity with respect to a desired product. Unfortunately, the number of potentially relevant elementary steps is in the thousands, even for relatively simple target species like ethanol. The challenge of identifying the critical steps is thus akin to finding the proverbial needle in a haystack. Recently, a model-reduction scheme has been proposed, which tackles this problem by prescreening the barriers of all potential reactions with computationally inex

SUBMITTER: Margraf JT 

PROVIDER: S-EPMC6648403 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature