Structural, electronic and thermodynamic properties of triatomic borate-terminated MXene surfaces.

ABSTRACT: MXenes, a rapidly growing family of two-dimensional carbides and nitrides, have attracted attention for their high electrical conductivity and highly tunable surface chemistry. The recent synthesis of MXenes featuring triatomic borate (BO[Formula: see text]) terminations via a molten route further expanded the range of achievable surface functionalities. Here, we employ density functional theory calculations to systematically investigate a selection of BO[Formula: see text]-terminated MXenes, including Ti[Formula: see text]N, Ti[Formula: see text]C, V[Formula: see text]C, Nb[Formula: see text]C, Ta[Formula: see text]C, Ti[Formula: see text]C[Formula: see text], Ti[Formula: see text]N[Formula: see text], Ti[Formula: see text]C[Formula: see text], V[Formula: see text]C[Formula: see text], Nb

SUBMITTER: Portugal GR 

PROVIDER: S-EPMC12432132 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature