氢分子在Al13Cu团簇上物理吸附的理论研究
Theoretical Study on the Hydrogen Adsorption on the Al13Cu Clusters
DOI: 10.12677/japc.2024.133046, PDF,    科研立项经费支持
作者: 王金霞：重庆移通学院公共基础教学部，重庆；杨慧慧*：西安航空学院理学院，陕西 西安
关键词: Al13Cu；氢分子吸附；吸附能；Al13Cu； H2 Molecule Adsorption； Adsorption Energy
摘要: 本文采用了PBE0/6-311 + g (d, p)研究了H2在40价电子的Al13Cu团簇上的吸附性能。Al13Cu团簇的最低能量结构是Al原子居中的笼状结构，次稳定结构是Cu原子居中的笼状结构。氢分子吸附的研究表明，氢在Cu原子上的吸附较强，在Al原子上的吸附较弱。H2分子更倾向于在原子的顶部位置吸附，氢分子以平行的方式吸附于Cu原子的顶位上时，吸附能最大为−0.029 eV。氢在Al13Cu团簇的次稳定结构上很难形成稳定的吸附结构。Cu原子的掺杂使Al基团簇对氢分子的吸附增强。
Abstract: The adsorption of H2 on Al13Cu (40 valence electrons) clusters are studied by PBE0/6-311 + g (d, p). The lowest energy structure of Al13Cu clusters is a cage with Al atom in the center, and the metastable structure is a cage with Cu atom in the center. The H2 molecule tends to adsorb at the top of atoms, and the adsorption energy of hydrogen on the top of Cu atom are bigger than that on Al atoms. The maximum adsorption energy of H2 molecule is −0.029 eV. Doping of Cu atom enhances the adsorption of hydrogen molecules on Al based clusters.
文章引用：王金霞, 杨慧慧. 氢分子在Al13Cu团簇上物理吸附的理论研究[J]. 物理化学进展, 2024, 13(3): 411-416. https://doi.org/10.12677/japc.2024.133046

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