Quantum chemical study of H2 adsorption on Pd21 cluster

被引：0
|
作者：
R. S. Shamsiev
F. O. Danilov
机构：
[1] Moscow Technological University,Institute of Fine Chemical Technologies
来源：
Russian Chemical Bulletin | 2017年 / 66卷
关键词：
hydrogen; hydrides; palladium clusters; dissociative adsorption; quantum chemical modeling; density functional theory (DFT);
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Modeling of the interaction of an H2 molecule with the surface of the Pd21 cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects the mechanism of adsorption, its parameters, and migration of hydrogen atoms. The H atoms can migrate over the cluster surface with low barriers (1.6 kcal mol–1). The complex with C2v symmetry, wherein the H atoms occupy adjacent fcc sites, is the most energetically stable.
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页码：395 / 400
页数：5
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