Adhesion and Electron Properties of Quasi-2D Mo2C, Ti2C, and V2C MXene Flakes after Van Der Waals Adsorption of Alcohol Molecules: Influence of Humidity

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Abstract
The adhesive properties of new materials quasi-2D Mo2C, Ti2C, and V2C MXene flakes play a crucial role (1) in the formation of highly efficient lubricants; (2) in the development of highly sensitive gas sensors. This paper reports DFT modeling of adsorption of alcohol molecules onto the surface of quasi-2D nanometer-thick flakes of MXenes. The parameters characterizing the adsorption mechanism were the analyte+surface binding energy, Fermi energy, and electrical conductivity. Due to the presence of water in the environment, MXene surfaces with varying degrees of humidity were studied, and the patterns of analyte adsorption onto a wet surface were investigated. A different approach to adhesion of alcohols for wet and dry surfaces has been established in this study.
Funding Information
  • Russian Science Foundation (21-73-10251)

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