Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties.

ABSTRACT: Using a multiscale computational scheme, we study the trends in distribution and composition of the surface functional groups -O, -OH, and -F on two-dimensional (2D) transition metal carbides and nitrides (MXenes). We consider Ti₂N, Ti₄N₃, Nb₂C, Nb₄C₃, Ti₂C, and Ti₃C₂ to explore MXenes with different chemistry and different number of atomic layers. Using a combination of cluster expansion, Monte Carlo, and density functional theory methods, we study the distribution and composition of functional groups at experimentally relevant conditions. We show that mixtures of functional groups are favorable on all studied MXene surfaces. The distribution of functional groups appears to be largely indepe

SUBMITTER: Ibragimova R 

PROVIDER: S-EPMC8041312 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature