A first principle study on the adsorption of H2O2 on CuO (111) and Ag/CuO(111) surface

Abstract The adsorption and dissociation of H 2 O 2 on the surface of CuO and Ag/CuO have been investigated using density functional theory (DFT). The most stable structure of the small molecules decomposed from H 2 O 2 adsorbed on the surface of CuO and Ag/CuO was determined. The results showed the adsorption energy of H, O, OH, OOH on Ag-doped CuO surface was greater than pure CuO surface. Furthermore, the effect of Ag-doped CuO surface on the decomposition of H 2 O 2 was investigated. We found that the decomposition paths of H 2 O 2 on CuO and Ag/CuO were all through H 2 O 2  → 2OH → H 2 O + O, but the decomposition of H 2 O 2 on the Ag/CuO surface was achieved easier than on the pure CuO surface. The above data indicated that doping of Ag can indeed make the decomposition of H 2 O 2 on the surface of CuO easier. The present work provides theoretical guidance for improving CuO adsorption capacity in the future.