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

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (21): 2136-2142. Previous Articles Next Articles

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

Abstract

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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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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References

[1] Starke,U.;Bothe,F.;Oed,W.;Heinz,K.Surf.Sci.1990,232,56.
[2] Starke,U.;Bothe,F.;Oed,W.;Heinz,K.Surf.Sci.1990,234,72.
[3] Baudoing,R.;Gauthier,Y.;Joly,Y.J.Phys.C ( Solid State Phys.) 1985,18,4061.
[4] Demuth,J.E.;Jepsen,D.W.;Marcus,P.Phys.Rev.Lett.1974,32,1182.
[5] Wu,Y.K.;Mitchell,K.A.R.Can.J.Chem.1989,67,1975.
[6] Wu,Z.-Q.;Chen,Y.;Xu,M.-L.;Tong,S.-Y.;Lehwald,S.;Rocca,M.;Ibach,H.Phys.Rev.B 1989,39,3116.
[7] Andersson,S.Surf.Sci.1979,79,385.
[8] Andersson,S.;Karlsson,P.A.;Perrson,M.Phys.Rev.Lett.1983,51,2378.
[9] Lehward,S.;Rocca,M.;Ibach,H.J.Electron.Spectrosc.Relat.Phenom.1986,38,29.
[10] Huntley,D.R.Surf.Sci.1990,240,13.
[11] Chesters,M.A.;Lennon,D.;Ackermann,L.;Haberlen,O.;Krüger,S.;Rösch,N.Surf.Sci.1993,291,177.
[12] Stöhr,J.;Jaeger,R.;Brennan,S.Surf.Sci.1982,117,503.
[13] Ohta,T.;Kitajima,Y.;Sterfan,P.M.;Stefan,M.-L.;Kosugi,N.;Kuroda,H.J.Phys.(Paris).1986,47,C8-503.
[14] Warburton,D.R.;Thornton,G.;Norman,D.;Richardson,C.H.;Mcgrath,R.;Sette,F.Surf.Sci.1987,189/190,495.
[15] Harte,S.P.;Vinton,S.;Lindsay,R.;Håkansson,L.;Murgn,C.A.;Thornton,G.;Dhanak,V.R.;Robinson,A.W.;Binsted,N.;Norman,D.;Fischer,D.A.Surf.Sci.1997,380,L463.
[16] Warburton,D.R.;Wincott,P.L.;Thornton,G.;Quinn,F.M.;Norman,D.Surf.Sci.1989,211/212,71.
[17] Kitajima,Y.;Yokoyama,T.;Ohta,T.;Funabashi,M.;Kosugi,N.;Kuroda,H.Surf.Sci.1989,214,L261.
[18] Kitajina,Y.;Yagi,S.;Yokoyama,T.;Imanishi,A.;Takenake,S.;Ohta,T.Surf.Sci.1994,320,L89.
[19] Fauster,T.;Durr,H.;Hartwig,D.Surf.Sci.1986,178,657.
[20] Ruan,L.;Stensgaard,I.;Laegsgaard,E.;Besenbacher,F.Surf.Sci.1993,296,275.
[21] Hoss,M.;Feidenhans' l,R.;Nielsen,M.;Findeisen,E.;Buslaps,T.;Johnson,R.L.;Besenbacher,F.;Stensgaard,I.Surf.Sci.1993,296,283.
[22] Lehwald,S.;Rocca,M.;Ibach,H.;Rahmann,T.S.Phys.Rev.B 1985,31,3477.
[23] Upton,T.H.;Godderd Ⅲ,W.A.Phys.Rev.Lett.1981,46,1635.
[24] Bauschlicher,C.W.Jr.;Bagus,P.S.Phys.Rev.Lett.1985,54,349.
[25] Fu,C.L.;Freeman,A.J.Phys.Rev.B 1989,40,5359.
[26] van der Veen,J.F.;Tromp,R.M.;Smeenk,R.G.;Saris,F.W.Surf.Sci.1979,82,468.
[27] Becker,G.E.;Hagstrum,H.D.Surf.Sci.1972,30,505.
[28] Bardoing,R.;Blanc,E.;Gauthier,C.;Gauthier,F.Surf.Sci.1983,128,22.
[29] Robey,S.W.;Barton,J.J.;Bahr,C.C.;Liu,G.;Shirley,D.A.Phys.Rev.B 1987,35,1108.
[30] Walch,S.P.;Goddard Ⅲ,W.A.Surf.Sci.1978,72,645.
[31] Ludecke,J.;Ettema,A.R.H.F.;Driver,S.M.;Scraff,G.;Kerkar,M.;Woodruff,D.P.;Cowie,B.C.C.;Jones,R.G.;Bastow,S.Surf.Sci.1996,366,260.
[32] Yang,H.;Whitten,J.L.Surf.Sci.1997,370,136.
[33] Wang,Z.-X.;Tian,F.-H.J.Phys.Chem.B 2003,107,6153.
[34] Wang,Z.-X.;Qiao,Q.-A.;Chen,S.-G.Surf.Sci.2002,517,29.
[35] Wang,Z.-X.;Jia,X.-F.;Tian,F.-H.Chin.J.Chem.2004,22,152.
[36] Wang,Z.-X.;Zhang,X.-M.;Pang,X.-H.Acta Chim.Sinica 2004,64(4),436 (in Chinese).(王泽新,张晓明,庞雪辉,化学学报,2004,64(4),436.)
[37] Zhang,W.-X.;Qiao,Q.-A.;Chen,S.-G.;Cai,M.-C.;Wang,Z.-X.Chin.J.Chem.2001,19,4.
[38] Tang,F.-H.;Wang,Z.-X.J.Phys.Chem.B 2004,108,1392.
[39] Besenbacher,F.;Stensgarrd,I.;Ruan,L.;Norskow,J.K.;Jacobsen,K.W.Surf.Sci.1992,272,334.
[40] Ku,Y.-S.;Overbury,S.H.Surf.Sci.1992,276,262.

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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