Unveiling Termination Preferences and Screening of Structural Space in Multi-Metal MXenes.

ABSTRACT: MXenes are promising two-dimensional materials for energy storage, catalysis, and electronics; however, our atomistic understanding of the stability mechanisms that rule the stability and physicochemical properties of multiple-metal MXenes is far from satisfactory. In this study, we investigated the configurational space, structural parameters, energetic stability, and the electronic properties of the MXenes (M'M ″) _n+1(X'X ″) _n O₂ family, where M = Mo, Cr, Mn, Nb, V, Ti, Y, and X = C, N, B. We used density functional theory calculations within the Perdew-Burke-Ernzerhof functional including Hubbard corrections for the Cr, Mn, and V d-states. We identified a correlation between the magnitude of the occupation

SUBMITTER: Mocelim M 

PROVIDER: S-EPMC12311674 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature