H2在Al12X(X=Al,Ni,Cu)团簇表面解离吸附的第一性原理研究OA北大核心
The first-principles study of the dissociative adsorption of H2 on the surfaces of Al12X(X=Al, Ni, Cu) clusters
以Ni和Cu原子中心替换的二十面体Al12 X(X=Ni、Cu)团簇为基体、采用密度泛函理论系统计算研究了H原子及H2分子在团簇表面的吸附,并对比了纯Al13团簇对H及H2的吸附,结果表明:相对于纯Al13中H原子的桥位吸附、掺杂团簇Al12 X(X=Ni、Cu)中H原子均吸附于团簇顶位;无论是吸附H原子还是H2分子,Al12 Ni的几何结构均发生大的畸变;相较H2在纯Al13团簇表面的解离吸附,H2在掺杂团簇Al12X(X=Ni、Cu)表…查看全部>>
Based on the icosahedral Al12 X ( X = Ni, Cu ) clusters with the doped atoms in the center, the adsorptions of H atom and H2 molecule on the surfaces of these clusters are systematically investigated by using the density-functional theory calculations, and the obtained results are compared with those of the adsorptions of H and H2 on the pure Al13 cluster. Our results show that: Compared to the bridge site of the H atom on pure Al13 , H adsorbs on the top si…查看全部>>
张菁菁;刘艳琦;李艽;梁小刚;段海明
新疆大学物理科学与技术学院, 乌鲁木齐830046新疆大学物理科学与技术学院, 乌鲁木齐830046新疆大学物理科学与技术学院, 乌鲁木齐830046新疆大学物理科学与技术学院, 乌鲁木齐830046新疆大学物理科学与技术学院, 乌鲁木齐830046
团簇密度泛函理论吸附解离
ClusterDensity-functional theoryAdsorptionDissociation
《原子与分子物理学报》 2017 (5)
含Al、Rh混合金属团簇物性的计算研究
884-890,7
国家自然科学基金(11164029)
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