The application of QM/MM simulations in heterogeneous catalysis

Literature Information

Publication Date 2023-02-08
DOI 10.1039/D2CP04537K
Impact Factor 3.676
Authors

Gabriel Adrian Bramley, Owain Tomos Beynon, Pavel Viktorovich Stishenko, Andrew James Logsdail


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Abstract

The QM/MM simulation method is provenly efficient for the simulation of biological systems, where an interplay of extensive environment and delicate local interactions drives a process of interest through a funnel on a complex energy landscape. Recent advances in quantum chemistry and force-field methods present opportunities for the adoption of QM/MM to simulate heterogeneous catalytic processes, and their related systems, where similar intricacies exist on the energy landscape. Herein, the fundamental theoretical considerations for performing QM/MM simulations, and the practical considerations for setting up QM/MM simulations of catalytic systems, are introduced; then, areas of heterogeneous catalysis are explored where QM/MM methods have been most fruitfully applied. The discussion includes simulations performed for adsorption processes in solvent at metallic interfaces, reaction mechanisms within zeolitic systems, nanoparticles, and defect chemistry within ionic solids. We conclude with a perspective on the current state of the field and areas where future opportunities for development and application exist.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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