Adsorption of Acetylene on CuCl(111) Surfaces Using Density Functional Theory

Lihua Jiang; Lihua Kang; Bin Dai; Jinli Zhang

doi:10.14233/ajchem.2013.14846

Issue

Vol. 25 No. 16 (2013): Vol 25 Issue 16

Issue Published : 9 October 2013

This work is licensed under a Creative Commons Attribution 4.0 International License.

Adsorption of Acetylene on CuCl(111) Surfaces Using Density Functional Theory

https://doi.org/10.14233/ajchem.2013.14846

Lihua Jiang

Key Laboratory for Green Processing of Chemical Engineering of Xinjiang Bingtuan, School of Chemistry and Chemical Engineering, Shihezi University, Shihezi 832003, P.R. China

Lihua Kang

Key Laboratory for Green Processing of Chemical Engineering of Xinjiang Bingtuan, School of Chemistry and Chemical Engineering, Shihezi University, Shihezi 832003, P.R. China

Bin Dai

Key Laboratory for Green Processing of Chemical Engineering of Xinjiang Bingtuan, School of Chemistry and Chemical Engineering, Shihezi University, Shihezi 832003, P.R. China

Jinli Zhang

Key Laboratory for Green Processing of Chemical Engineering of Xinjiang Bingtuan, School of Chemistry and Chemical Engineering, Shihezi University, Shihezi 832003, P.R. China ; School of Chemical Engineering, Tianjin University, Tianjin 300072, P.R. China

Corresponding Author(s) : Bin Dai

dbinly@126.com

Asian Journal of Chemistry, Vol. 25 No. 16 (2013): Vol 25 Issue 16
Article Published : 8 October 2013

Abstract

Density functional theory and periodic modeling structure were used to study the adsorption of acetylene. Four possible adsorption sites have been considered: Top-Cu, Hollow-CuCl, Bridge-CuCl and Top-Cl sites. For each case, adsorption energies, optimized geometries and vibrational frequencies have been calculated and compared with the experimental data. The calculated results indicate that the Bridge-CuCl site is the most stable adsorption site for C₂H₂ and the calculated energy is 27.05 kJ/mol.