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[1]
An efficient ab initio gradient program[J] . Péter Pulay.Theoretica Chimica Acta . 1979 (4)
Ab initio POTENTIAL ENERGY SURFACE FOR DISSOCIATIVE CHEMISORPTION OF A HYDROGEN MOLECULE ON THE GRAPHITE (0001) SURFACE
被引：0
作者：
关大任
蔡政亭
丁世良
邓从豪
王泽新
机构：
[1] InstituteofTheoreticalChemistry,ShandongUniversity,Jinan,InstituteofTheoreticalChemistry,ShandongUniversity,Jinan,InstituteofTheoreticalChemistry,ShandongUniversity,Jinan,InstituteofTheoreticalChemistry,ShandongUniversity,Jinan,DepartmentofAppliedChemistry
关键词：
H2-graphite surface system;
potential energy surface;
dissociative chemisorption;
reaction mechanism;
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学科分类号：
摘要：
<正> Ⅰ. INTRODUCTIONSome experiments showed that after forming graphite monolayer, the catalytic activites of some metal catalysts were reduced and lost. But mechanism of this process is still poorly understood. On the other hand, the reaction of hydrogengraphite system plays an important role in the field of exploiting and the use of energy source. Therefore, this system has attracted attention in further studying the kinetics of its reaction. Demidovish et al. studied EPR on the dissociative adsorption of H2 on graphite surfacet. Dihydrogen recombination, being an inverse process
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页码：1015 / 1019
页数：5
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