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一、引言 实验上发现,某些金属表面由于结炭生成石墨单原子层而使催化剂活性降低以致失效,但对其机理尚不清楚;另外,氢-石墨体系的反应在能源开发和利用方面占有重要地位。因此,对H_2-石墨体系反应动力学的研究引起了人们的兴趣。Demidovich等用EPR技术研究了H_2在石墨表面上解离吸附的过程,Balooch等用表面分子束技术对其逆过程即双氢原子在石墨表面上的复合反应进行了研究。对H_2在石墨表面上的解离吸附进行量子化学计算
I. INTRODUCTION It has been experimentally found that the mechanism of activity of some metal surfaces is not known due to the decrease of catalyst activity caused by the carbon monolithic formation of graphite. However, the reaction of hydrogen-graphite system occupies the energy development and utilization important position. Therefore, the research on the reaction kinetics of H 2 -Gr system has aroused people’s interest. Demidovich et al. Studied the dissociative adsorption of H 2 on the surface of graphite by EPR technique. Balooch et al. Studied the complex reaction of hydrogen atoms on the surface of graphite by the reverse molecular beam technique. Quantum chemistry calculation of dissociative adsorption of H_2 on graphite surface