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

• The potential of hydrogen pair interactions on the MXenes M 2 CO surface ( = Ti, V, Nb) is always repulsive. Nearest-neighbour repulsions negatively correlate with lattice parameter. Repulsions between second-nearest neighbours weaker than third-nearest. Due to lateral adlayer considered features ordered phases 1/3 and 2/3 ML coverage varying thermal stability. In atmospheric air at normal conditions it expected that Nb has near-zero coverage, while V Ti should form phase coverage. We have investigated reduction by using density functional theory statistical physics methods. approximated adsorbed simple pairwise potential. confirmed model stability via cross-validation. Adsorption isotherms are calculated Metropolis Monte Carlo method. built analytical Langmuir-like approximation isotherms. Ordered visually observed low temperatures. At temperatures above 300 K no obvious plateau observed, intermediate does not exist. compared adsorptive properties same external conditions.