Theoretical calculations are crucial to the understanding of heterogeneous catalysts at the atomic level. Nevertheless, these materials are highly complex to model due to the several physicochemical processes occurring under reaction conditions, which present methods do not fully capture. This talk will show our recent works aimed at having a better comprehension of heterogeneous catalysts.<br/>Our discussion will focus on CO<sub>2</sub>/CO and hydrocarbon conversion processes catalyzed by metal nanoparticles on oxides. The selected systems will exemplify how to address the gap challenge between theory and experiment. For instance, by improving the catalytic model, considering more than on active site in (micro)kinetic simulations or temperature and pressure effects via enhanced sampling ab initio molecular dynamics.

Bridging the gap between theory and experiment in heterogeneous catalysis

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.