Computational studies have played increasing roles in explaining experimental observations in heterogeneous catalysis and in designing catalysts for various industrially important reactions. In this presentation, we illustrate the importance of proper inclusion of chemical reaction space in understanding experimental observations and in rational design of new catalysts. A chemical reaction involving organic molecules often includes many elementary steps. For instance, in the oxidation of ethanol to form CO<sub>2</sub>, more than 100 elementary reactions could take place that include removing all six hydrogen atoms and breaking the C-C bond. As such, a vast chemical reaction space will need to be included to have accurate insight into the ethanol oxidation reaction. The challenge of computational modeling of catalytic reactions is the inclusion of chemical reaction space sufficiently and economically for accurate predictions. In this presentation, we will discuss the new tools we have developed, i.e. utilizing data-mining and activation energy surfaces (AESs)/reaction energy surfaces (RESs), and demonstrate the importance of employing a proper chemical reaction space towards better understanding of catalysis and catalyst design. Illustrations will also be provided to the size dependence of chemical reaction space under operando conditions. The presentation will conclude with perspectives and strategies of the best practices for a better prediction of new catalysts of interest.

Challenge in computational approach to catalyst development: Looking into a correct chemical reaction space

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ACS Spring 2023

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