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

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.