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Vol. 25 No. 4 (2013): Vol 25 Issue 4

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DFT Study on Effect of Hydrogen-Bond Formation on the Adsorption of Ethanol on Pd(111) Surface

https://doi.org/10.14233/ajchem.2013.13375
Bin Huang
Department of Materials Science and Engineering East China Institute of Technology, FuZhou 344000, P.R. China
Rong Chen
Department of Materials Science and Engineering East China Institute of Technology, FuZhou 344000, P.R. China
Quan Shui Chen
Department of Materials Science and Engineering East China Institute of Technology, FuZhou 344000, P.R. China

Corresponding Author(s) : Bin Huang

bhuang@ecit.edu.cn

Asian Journal of Chemistry, Vol. 25 No. 4 (2013): Vol 25 Issue 4

Abstract

DFT calculations have been performed to explore the ethanol adsorption on Pd (111) surfaces. Relative energies, equilibrium geometries, vibrational frequencies and electronic structures of monomer, dimer and one-dimensional (1D) chain of ethanol molecules adsorbed at the surface were investigated and analyzed. The calculations indicate that ethanol molecules prefer to adsorb at a top sites of the Pd (111) surface and the adsorption is exothermic. Adsorbed ethanol molecules are likely to form dimer and chain through the hydrogen bond interactions. The results also show that there are red shifts of n(O-H) frequencies for ethanol molecules adsorbed over the Pd (111) surface.

Keywords

DFT calculation Ethanol Pd (111) surface dimer adsorption 1D adsorption
Huang, B., Chen, R., & Shui Chen, Q. (2012). DFT Study on Effect of Hydrogen-Bond Formation on the Adsorption of Ethanol on Pd(111) Surface. Asian Journal of Chemistry, 25(4), 2156–2160. https://doi.org/10.14233/ajchem.2013.13375
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