Effect of vacancies and edges in promoting water chemisorption on titanium-based MXenes.

ABSTRACT: The functionality of two-dimensional (2D) transition metal carbides and nitrides (MXenes) in technological applications greatly depends on their wettability. For instance, MXenes' layer stability against degradative oxidation is notably reduced when stored in aqueous solutions, leading to the transformation into oxides. In this work, we study water adsorption on Ti-based MXenes by ab initio calculations. The energy gains for the molecular adsorption on Ti_n+1X_nT₂ is evaluated as a function of the termination (T = F, O, OH, mixture), the carbon/nitrogen ratio (X = C, N), the layer thickness (n) and water coverage. MXenes' hydrophilicity tends to increase due to the presence of defects as vacancies and flake edges. We demonstrate that physical adsorption occur

SUBMITTER: Marquis E 

PROVIDER: S-EPMC10067785 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature