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The application of QM/MM simulations in heterogeneous catalysis

Bramley, Gabriel Adrian, Beynon, Owain Tomos, Stishenko, Pavel Viktorovich and Logsdail, Andrew James ORCID: 2023. The application of QM/MM simulations in heterogeneous catalysis. Physical Chemistry Chemical Physics 25 (9) , pp. 6562-6585. 10.1039/d2cp04537k

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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.

Item Type: Article
Date Type: Published Online
Status: Published
Schools: Chemistry
Additional Information: License information from Publisher: LICENSE 1: URL:, Start Date: 2023-02-08
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Date of First Compliant Deposit: 23 February 2023
Date of Acceptance: 20 December 2022
Last Modified: 03 May 2023 20:27

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