Abstract: Surface-active oxygen species, such as O^* and OH^*, play an important role in the activation of O—H, C—H and N—H bonds in H₂O, CH₃OH, CH₄ and NH₃. The effect of oxygen species on the A—H bond is related to electronic structure of catalysts, the basic character of oxygen species as well as the acidic character of the H atom in AH. Adding oxygen species can effectively control the activation of A—H bond, so as to achieve the purpose of effective control of the reaction. The results of theoretical studied in this area in recent years were reviewed with 40 references, and expect to provide an effective theoretical basis for the experiments.