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Abstract
In this study, the adsorption of thiophene on the nano-sheet of pristine and the metal doped phosphorene (M=Sc, Ti, Cr, Mn, Fe, Co and Ni) was investigated using density functional theory (DFT) method. The results revealed that the metal doped phosphorene could be used as an efficient surface for thiophene removal. The PDOS analyses have been employed to shed light on the role of the metal dopants (in complex) and thiophene molecule during adsorption. The Sc- and Ti-doped surfaces were found to be more suitable for the adsorption of thiophene in comparison to other metal doped surfaces.
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