期刊
ASIAN JOURNAL OF CHEMISTRY
卷 25, 期 16, 页码 8859-8862出版社
ASIAN JOURNAL OF CHEMISTRY
DOI: 10.14233/ajchem.2013.14846
关键词
Acetylene; CuCl(111); Adsorption; Density functional theory
资金
- National Basic Research Program (973 Program) of China [2010CB234605, 2012CB720302]
- Doctor's Special Fund of Xinjiang Production and Construction Corps [2009JC10]
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.
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