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Adsorption of SO_2 on Ni(100) and Ni(111) surfaces

机译:SO_2在Ni(100)和Ni(111)表面上的吸附

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Surface structures and electronic properties of submonolayer sulfur dioxide SO_2 molecularly adsorbed on Ni(111) and Ni(100) have been investigated by means of S K-edge SEXAFS, S and O K-edge NEXAFS, S 1s and 2p XPS, UPS, and ab initio SCF-MO calculation. S K-edge NEXAFS and SEXAFS have clarified that on both surfaces the SO_2 molecule adsorbs with the molecular plane parallel to the surface and with the bridge site occupation of the S atom. The SCF-MO calculation has verified such a flat-lying structure. Charge transfer from the Ni 3d band to the SO_2 π~* orbital has also been elucidated by S and O K-edge NEXAFS, S 1s and 2p XPS, UPS and the SCF-MO calculation.
机译:通过S K-edge SEXAFS,S和O K-edge NEXAFS,S 1s和2p XPS,UPS,UPS,UPS等研究了分子吸附在Ni(111)和Ni(100)上的亚单层二氧化硫SO_2的表面结构和电子性能。和从头算起SCF-MO。 S K边缘NEXAFS和SEXAFS已阐明,SO_2分子在两个表面上均以与该表面平行的分子平面和S原子的桥位占据进行吸附。 SCF-MO计算已验证了这种平坦的结构。 S和O K边缘NEXAFS,S 1s和2p XPS,UPS以及SCF-MO计算也阐明了从Ni 3d波段到SO_2π〜*轨道的电荷转移。

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