ABSTRACT A theoretical study of the adsorption of some organic dyes namely, Alizarine yellow, Methyl red and Methyl orange in their neutral and anionic forms on the surface of Ti2C, Cr2C, V2C, Mo2C and W2C MXenes having trigonal, orthorhombic and also cubic symmetry was performed. The capability of different cleavage surfaces of the MXene in adsorping these dyes that are possible pollutants in water resources was studied. Among these studied Mxenes, both V2C and W2C with trigonal symmetry and cleaved on the (001) surface proved to be efficient adsorbents for these dyes. Similarly W2C and Cr2C MXenes having orthorhombic symmetry and cleaved on the (111) surface also proved to be good adsorbents. Generally this could be related to the density and distribution of the transition metal atoms, in addition to the layer spacing on the cleaved surface of the MXenes investigated. In an attempt to relate the density functional theory (DFT)-calculated electronic properties of MXenes it was found that as the value of the Fermi level energy of the MXene gets more negative the value of adsorption energy of the studied dyes on its surface gets larger. This explains the finding that the trigonally symmetric V2C and W2C MXenes have better adsorbing efficiency than their corresponding orthorhombic counterparts with the same cleaved surface. This also indicated that as the electron mobility gets easier in the MXene its capability as an adsorbent gets better and this will enhance its efficiency in the possible photosensitized charge transfer processes which could take place in the photocatalytic degradation of dyes adsorbed on its surface.
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