Functionalizing MXenes by Tailoring Surface Terminations in Different Chemical Environments

Two-dimensional metal carbides and nitrides–MXenes?represent a group of materials which have attained growing attention over the last decade due to their chemical versatility, making them highly promising in areas such as energy storage, superconductivity, heterogenous catalysis. Surface terminations are natural consequence MXene synthesis, conventionally consisting O, OH, F. However, recent studies extended domain surface other elements, they should be considered an additional parameter governing properties. There is shortfall understanding how various species could act on different MXenes. In particular, there limited comprehension environments stable. Here, we present extensive theoretical study MXenes atmospheres by considering total six experimentally achieved (Ti2C, Nb2C, V2C, Mo2C, Ti3C2, Nb4C3) twelve (O, N, NH, NH2, S, SH, H, F, Cl, Br, I). We consider fully terminated (single termination) also impact substituting individual terminations. Our provides insights into what stable environments, with predictions obtain single-termination resilient under ambient conditions. addition, propose synthesis protocols not yet been realized experiments. It anticipated that alongside development new routes, our will provide design rules for tailor