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Phase diagrams of the terminating oxygen layer on MXenes M2CO sheets (M = Ti, V, Nb)

Kayumova, T. R., Myshlyavtsev, A. V. and Stishenko, P. V. 2022. Phase diagrams of the terminating oxygen layer on MXenes M2CO sheets (M = Ti, V, Nb). Journal of Physics: Conference Series 2182 (1) , 012075. 10.1088/1742-6596/2182/1/012075

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Abstract

In this work we have studied the behavior of oxygen adsorbed on the MXenes M2CO (M=Ti, V, Nb) surface by the density functional theory and Monte Carlo methods. An approximation for the lateral interactions potential has been constructed that has the form of a pair potential. We have carried out the quantitative assessment of the errors of the pair potential. Using SuSMoST program we have constructed isotherms of adsorption. The results showed a non-trivial phase behavior of the adlayer: we observed three phases characterized by the 1/3, 1/2 and 2/3 coverage. It has been predicted that complete oxygen removal from the MXenes surface is possible at temperatures above 500 K.

Item Type: Article
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Additional Information: Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence
Publisher: IOP Publishing
ISSN: 1742-6588
Date of First Compliant Deposit: 9 May 2022
Last Modified: 09 May 2022 10:30
URI: https://orca.cardiff.ac.uk/id/eprint/149501

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