硫原子在镍低指数表面和(311)台阶面的吸附

化学学报 ›› 2004, Vol. 62 ›› Issue (21): 2136-2142. 上一篇下一篇

研究论文

硫原子在镍低指数表面和(311)台阶面的吸附

刁兆玉¹, 于帅芹¹, 王泽新¹, 乔青安²

1. 山东师范大学化学系, 济南, 250014;
2. 烟台师范大学化学系, 烟台, 264000

投稿日期:2004-03-11 修回日期:2004-06-24 发布日期:2014-02-17
通讯作者: wangzexin@sdnu.edu.cn.
作者简介:王泽新,E-mail:wangzexin@sdnu.edu.cn.
基金资助:
山东省自然科学基金(No.Y2002B09)资助项目.

Adsorption for S Atom on Ni Low-Index and (311) Step Surface

DIAO Zhao-Yu¹, YU Shuai-Qin¹, WANG Ze-Xin¹, QIAO Qing-An²

1. Department of Chemistry, Shandong Normal University, Jinan 250014;
2. Department of Chemistry, Yantai Normal University, Yantai 264000

Received:2004-03-11 Revised:2004-06-24 Published:2014-02-17

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摘要/Abstract

应用原子和表面簇合物相互作用的5参数Morse势方法(简称5-MP)构造了S-Ni表面簇合物体系的解析势函数.首先对S-Ni低指数表面体系进行了研究,并获得了全部临界点性质.计算结果表明:硫原子在Ni(100)面上的稳定吸附态为四重洞位,在Ni(111)面上,硫原子吸附于三重位,硫原子在Ni(110)面上的吸附位有所变化.第一与第二周期的原子在(110)面上的稳定吸附态大都为赝式三重位和长桥位,而硫原子却吸附在Ni(110)面的四重洞位.理论分析结果和实验推测结果符合得很好.同时,还对S-Ni(311)台阶面吸附体系进行了研究.理论结果表明:S-Ni(311)表面吸附体系只存在四重吸附态和hcp三重吸附态,fcc三重吸附态在和四重吸附态的竞争中完全湮灭.对于S-Ni表面吸附体系,理论结果给出S原子的表面吸附结合能和表面簇合物的粗糙度有关.结合能从小到大的顺序为(111)<(100)<(110)<(311).

关键词: SNi表面吸附体系, 5-MP势, 表面吸附, 势能面, 表面振动

The 5-parameter Morse potential (for short 5-MP) of the interaction between S atom and Ni surface has been constructed. The adsorption of S atom on Ni low index surface was investigated and all critical characteristics were obtained. The calculated results indicate: S atom is located at the fourfold hollow site on the Ni(100) surface and at the threefold hollow site on the Ni(111) surface. On the Ni(110) surface, S atom is located at the fourfold hollow site, which is different from the nonmetal atom in the first and second period that is located at the pseudo threefold hollow site and long bridge site on the Ni(110) surface. Our theoretical results are in accord with experimental data. Moreover, the adsorption of S atom on the Ni(311) step surface was also researched. The calculated results show: S atom is located at the fourfold hollow site and hcp threefold hollow site, while the fcc threefold hollow site is annihilated during completing with the fourfold hollow site. For the S-Ni system, the binding energy is ordered as (111)<(100)<(110)<(311), and our calculated results reveal that the surface binding energy of the S atom is relevant to the coarse degree of cluster surface.

Key words: S-Ni system, 5-MP, surface adsorption, potential energy surface, vibration frequency

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刁兆玉, 于帅芹, 王泽新, 乔青安. 硫原子在镍低指数表面和(311)台阶面的吸附[J]. 化学学报, 2004, 62(21): 2136-2142.

DIAO Zhao-Yu, YU Shuai-Qin, WANG Ze-Xin, QIAO Qing-An. Adsorption for S Atom on Ni Low-Index and (311) Step Surface[J]. Acta Chimica Sinica, 2004, 62(21): 2136-2142.

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硫原子在镍低指数表面和(311)台阶面的吸附

Adsorption for S Atom on Ni Low-Index and (311) Step Surface

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