Abstract: The adsorption of O2 molecules and O atoms on the CuCl(111) surface was studied using first-principle calculations based on the density functional theory with the generalized gradient approximation developed by Perdew and Wang (PW91). Adsorption models under different coverages of the CuCl(111) surface were considered. The adsorption over various adsorption sites (top-V, hollow-V, bridge-V, Cl-V, top-P, hollow-P, bridge-P, and Cl-P sites) was selected for calculation. The optimized results indicated that the adsorption was very stable when the coverage was set to 0.25 monolayer. The O2 molecule was inclined to adsorb aslant on the CuCl(111) surface, and theO-Ostretching vibrational frequencies were significantly red-shifted. The results of the Mulliken population analysis and the density of states indicated that the charges transferred from Cu to oxygen. The O atom was likely to adsorb at the hollow site of the CuCl(111) surface. The Mulliken population analysis and the density of states were calculated to explain the computed results.

Key words: density functional theory, adsorption, oxygen, cuprous chloride, periodical slab model