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Surface hydrogenation of oxygen terminated MXenes M2CO2 (M = Ti, V, Nb)

Kayumova, Tatyana R., Kolganov, Ilay P., Myshlyavtsev, Alexander V., Stishenko, Pavel V. and Fadeeva, Anastasiia I. 2022. Surface hydrogenation of oxygen terminated MXenes M2CO2 (M = Ti, V, Nb). Surface Science 717 , 121984. 10.1016/j.susc.2021.121984
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Abstract

We have investigated reduction of MXenes M2CO2 (M = Ti, V, Nb) surface by hydrogen using density functional theory and statistical physics methods. We have approximated lateral interactions between adsorbed hydrogen with simple pairwise potential. We have confirmed model stability via cross-validation. Adsorption isotherms are calculated using Metropolis Monte Carlo method. We have built analytical Langmuir-like approximation of calculated isotherms. Ordered phases with 1/3 and 2/3 ML coverage are visually observed at low temperatures. At temperatures above 300 K no obvious plateau is observed, and intermediate phases does not exist. We compared adsorptive properties of MXenes at the same external conditions.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Publisher: Elsevier
ISSN: 0039-6028
Date of First Compliant Deposit: 25 January 2022
Date of Acceptance: 5 November 2021
Last Modified: 28 Jan 2022 04:21
URI: https://orca.cardiff.ac.uk/id/eprint/146874

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