The study of the molecular adsorption of ethanethiol upon the nonpolar (010 ¯ ) ZnO surface has been performed throughout the density functional theory, including the effect of spin polarization. To obtain a more representative model, we have considered the presence of an oxygen vacancy within the ZnO surface, which triggered the appearance of an F-center within the band gap of the material, located 0.32 eV above the valence band. The geometric structure, adsorption energy, charge transfer, and electronic properties of the adsorption of ethanethiol over the surface have been calculated and analyzed. This analysis led to the identification of three different adsorption patterns, where dissociative and non-dissociative chemisorption were observed with adsorption energies ranging from −0.96 eV to −1.75 eV, as well as physisorption with lower energies.

First-principles spin-polarized calculations on the adsorption of ethanethiol molecule upon the nonpolar (10 10) ZnO surface

Carini M.
2021

Abstract

The study of the molecular adsorption of ethanethiol upon the nonpolar (010 ¯ ) ZnO surface has been performed throughout the density functional theory, including the effect of spin polarization. To obtain a more representative model, we have considered the presence of an oxygen vacancy within the ZnO surface, which triggered the appearance of an F-center within the band gap of the material, located 0.32 eV above the valence band. The geometric structure, adsorption energy, charge transfer, and electronic properties of the adsorption of ethanethiol over the surface have been calculated and analyzed. This analysis led to the identification of three different adsorption patterns, where dissociative and non-dissociative chemisorption were observed with adsorption energies ranging from −0.96 eV to −1.75 eV, as well as physisorption with lower energies.
DFT + U
Dissociative chemisorption
Ethanethiol
Oxygen vacancy
ZnO surface
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11770/327929
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