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Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review

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MXenes, two-dimensional (2D) transition-metal carbides and nitrides with diverse compositions and structures, have attracted notable attention due to their potential as promising alternatives to the conventional Pt-group catalysts for the hydrogen evolution reaction (HER). Hereby, we analyze the state-of-art approaches in theoretical modelling HER in MXenes with the aim of assessing their intrinsic activity for this crucial electrocatalytic reaction, analyze diverse thermodynamic and electronic properties proposed as descriptors, inspect kinetic aspects, and explore linear scaling relations. Ultimately, we present an overview of the challenges, perspectives, and future research of HER in MXenes.

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Current Opinion In Electrochemistry, 2023, vol. 40, p. 101332

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cc-by-nc-nd (c) Meng, Ling, et al., 2023

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Articles publicats en revistes (Ciència dels Materials i Química Física)

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Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review