吸附
穆利肯种群分析
结晶学
密度泛函理论
化学
曲面(拓扑)
过渡金属
金属
人口
粘结长度
材料科学
物理化学
计算化学
晶体结构
几何学
催化作用
有机化学
数学
人口学
社会学
作者
Yoshiko Sakai,Mika Koyanagi,Koichi Mogi,Eisaku Miyoshi
标识
DOI:10.1016/s0039-6028(02)01700-4
摘要
Surface structures and electronic properties of sulfur dioxide, SO2, molecularly adsorbed on Ni(1 1 1) and Cu(1 1 1) surfaces were investigated using B3LYP density functional theory. Geometry and orientation of SO2 were fully optimized on the metal clusters and three and two stable structures were obtained for Ni(1 1 1) and Cu(1 1 1) surfaces, respectively. For the Ni(1 1 1) surface, the most stable structure was that SO2 adsorbs with its molecular plane nearly parallel to the surface, with all the S and O atoms in bridge sites, and in good agreement with the observed structures on the Ni(1 1 1) surface. For the Cu(1 1 1) surface, the most stable structure in which SO2 adsorbs with its plane perpendicular to the surface and with O atoms in on-top sites, was also in accord with the observed one on the Cu(1 1 1) surface. The adsorption energy was much larger for the Ni surface than for the Cu surface. The result of a Mulliken population analysis showed that the σ donation from the SO2 σ orbital to the surface, and π back donation from the surface to the SO2 π* orbital, play important roles in the adsorption, and that the amounts of both σ donation and π back donation were larger for the Ni surface than for the Cu surface. Upon adsorption the S–O bond length was elongated and the O–S–O angle became contracted.
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