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摘要
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.
