Open AccessPhase diagrams of the terminating oxygen layer on MXenes M2CO sheets (M = Ti, V, Nb)
Author(s) -
T. R. Kayumova,
A. V. Myshlyavtsev,
P. V. Stishenko
Publication year - 2022
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2182/1/012075
Subject(s) - mxenes , max phases , adsorption , oxygen , phase (matter) , materials science , phase diagram , work (physics) , monte carlo method , density functional theory , layer (electronics) , thermodynamics , chemistry , computational chemistry , physics , nanotechnology , mathematics , statistics , organic chemistry
In this work we have studied the behavior of oxygen adsorbed on the MXenes M 2 CO (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.