表面活性氧物种对A-H(A=C,O,N)键活化机理的研究进展

表面吸附态活性氧物种如O~*、OH~*等对H_2O、CH_3OH、CH_4、NH_3所含O-H、C-H以及N-H键的活化有着十分重要的作用,其调控行为与催化剂的本身电子结构、氧物种的碱性以及A-H中H原子的酸性等有着非常密切的关系.通过表面吸附氧物种的修饰可以有效地控制A-H键的活化程度,从而达到调控反应的目的.利用40篇文献综述了近些年来理论科学工作者在该方面的研究成果,期望为实验工作提供有价值的理论指导依据.

Progress of Study on the Activation Mechanism of A-H( A = C,O,N) Bonds Induced by the Surface Active Oxygen Species

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 H_2O,CH_3OH,CH_4 and NH_3. 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.