Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context

Abstract

Heterogeneous catalysis is linked to industrial considerations from its origins, so is computational heterogeneous catalysis. The impact of first principles calculations on discoveries made for industrially relevant systems is growing year after year. In an innovation context, key questions are related to active site structure understanding, chemical reactivity investigations, multi-scale modeling, and prediction of new active phases with optimal catalytic performance. The present short review discusses and illustrates these various stages of the catalyst understanding and performance prediction where computational catalysis has a crucial role to play. Selected achievements in the field are reviewed, with a focus on the simulation of complex metallic and zeolite catalysts of industrial relevance. Future directions are suggested, on the basis of the need for ever more exhaustive and accurate models of catalytic sites and catalytic reactions representative of industrial systems, and for speed up in catalyst understanding and discovery.