Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis

Kevin Rossi (1) , Tzonka Mineva (2) , Jean-Sebastien Filhol (2) , Frederik Tielens (3) , Hazar Guesmi (2)

1 EPFL - Ecole Polytechnique Fédérale de Lausanne
2 ICGM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier
3 ALGC - General Chemistry [Brussel]

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.

Mots clés: nanochemistry; heterogeneous catalysis; theoretical chemistry; materials modelling; Interfaces

Domaines: Matériaux; Catalyse; Chimie théorique et/ou physique; Science des matériaux [cond-mat.mtrl-sci]

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