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Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis

Abstract : The focus of this short review is directed towards investigations of the dynamics of nanostructured metallic heterogeneous catalysts and the evolution of interfaces during reaction—namely, the metal–gas, metal–liquid, and metal–support interfaces. Indeed, it is of considerable interest to know how a metal catalyst surface responds to gas or liquid adsorption under reaction conditions, and how its structure and catalytic properties evolve as a function of its interaction with the support. This short review aims to offer the reader a birds-eye view of state-of-the-art methods that enable more realistic simulation of dynamical phenomena at nanostructured interfaces by exploiting resource-efficient methods and/or the development of computational hardware and software.
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https://hal.archives-ouvertes.fr/hal-03526876
Contributor : Hazar Guesmi Connect in order to contact the contributor
Submitted on : Friday, January 14, 2022 - 5:36:38 PM
Last modification on : Saturday, January 15, 2022 - 3:45:14 AM

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Kevin Rossi, Tzonka Mineva, Jean-Sebastien Filhol, Frederik Tielens, Hazar Guesmi. Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis. Catalysts, MDPI, 2022, 12 (1), pp.52. ⟨10.3390/catal12010052⟩. ⟨hal-03526876⟩

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