A theoretical approach of the ethanol adsorption on Au(100), Au(110) and Au(111) surfaces

•Adsorption energies and band structure analysis of ethanol on Au(100), Au(110) and Au(111) surfaces have been studied by using density functional theory.•We employed periodic boundary conditions using numerical atomic orbitals and plane waves as basis set.•We found that ethanol is physisorbed on ea...

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Bibliographic Details
Published in:Surface science 2019-11, Vol.689, p.121458, Article 121458
Main Authors: Fallaque-Najar, Joel, Morales-Gomero, Juan-Carlos, Timon, Vicente
Format: Article
Language:English
Subjects:
Adsorption
Band structure
Banded structure
Density functional theory
Electronic structure
Ethanol
Gold
Orbitals
Surface chemistry
Surface science
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Summary:•Adsorption energies and band structure analysis of ethanol on Au(100), Au(110) and Au(111) surfaces have been studied by using density functional theory.•We employed periodic boundary conditions using numerical atomic orbitals and plane waves as basis set.•We found that ethanol is physisorbed on each surface in neutral media.•The band structure analysis shows that the no-bonding orbitals of the ethanol interact with the conduction bands of the surfaces. [Display omitted] The adsorption of ethanol on Au(100), Au(110) and Au(111) surfaces was studied using electronic structure calculations under the scheme of the density functional theory (DFT) with van der Waals corrections, vdW-DF2 and PBE functionals, using numerical atomic orbitals (NAO) basis set implemented in the SIESTA code and plane-waves basis set in the CASTEP code. The lowest physisorption energies using the plane-wave basis set in neutral media were observed at the TOP position in all the surfaces, with values in between −53.35 kJ.mol−1 and −61.80 kJ.mol−1. Structurally, the method based on linear combination of atomic orbitals (LCAO) using NAO as basis set gives the best result respect to the ideal bulk. However, the relaxation of the slab is better defined by the plane-wave scheme. Band structure has shown no change in the sp-like bands and the 5d occupied bands with and without the ethanol molecule adsorbed. However, a slight variation was obtained in the unoccupied bands due to the interaction with the lone pair of electrons from the oxygen (non-bonding orbitals).
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2019.121458