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
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.
Keywords
AcetyleneCuCl(111)AdsorptionDensity functional theory
Full Article
Generated from XML file
Jiang, L., Kang, L., Dai, B., & Zhang, J. (2013). Adsorption of Acetylene on CuCl(111) Surfaces Using Density Functional Theory. Asian Journal of Chemistry, 25(16), 8859–8862. https://doi.org/10.14233/ajchem.2013.14846
