物理化学学报 >> 2001, Vol. 17 >> Issue (11): 1006-1012.doi: 10.3866/PKU.WHXB20011110

研究论文 上一篇    下一篇

氧原子和羟基在Ni低指数表面的吸附动力学研究

王泽新;陈守刚;乔青安;张文霞   

  1. 山东师范大学化学系,济南 250014;山东大学材料与工程学院,济南 250061
  • 收稿日期:2001-05-28 修回日期:2001-08-10 发布日期:2001-11-15
  • 通讯作者: 王泽新 E-mail:wzx6966848@sina.com.cn

Adsorption Dynamics of Oxygen Atom and Hydroxyl Radical on Low Index Nickel Surfaces

Wang Ze-Xin;Chen Shou-Gang;Qiao Qing-An;Zhang Wen-Xia   

  1. Department of Chemistry,Shandong Normal University,Jinan 250014;College of Materials and Engineering,Shandong University,Jinan 250061
  • Received:2001-05-28 Revised:2001-08-10 Published:2001-11-15
  • Contact: Wang Ze-Xin E-mail:wzx6966848@sina.com.cn

摘要: 应用5-参数Morse势方法模拟了O-Ni表面相互作用势,考察了氧原子在镍三个低指数表面的吸附特性.同时构造了羟基与Ni(100)、Ni(110)和Ni(111)表面相互作用的推广LEPS势,获得了羟基在表面的吸附位、吸附几何、结合能及本征振动等数据.理论结果表明,羟基垂直吸附于镍表面的高对称位是稳定的,垂直吸附于Ni(100)表面4-重洞位的吸附能为96.98 kJ•mol-1,垂直吸附于Ni(111)表面3-重洞位的吸附能为96.00 kJ•mol-1,在Ni(110)表面存在两种吸附态:垂直吸附于长桥位的吸附能为99.38 kJ•mol-1,倾斜14°吸附于赝势三重位吸附能为96.98 kJ•mol-1.理论结果与实验结果符合得较好.

关键词: O-Ni体系, OH-Ni体系, 吸附, 势能面

Abstract: The interactional potential of O-Ni surface system was simulated by means of the 5-parameter.Morse potential,the adsorptive characteristics of an oxygen atom on low index nickel surface.An extended LEPS potential for the OH-Ni surface system was constructed.Data of adsorption sites,adsorption geometry,binding energy and eigenvibration etc.were obtained.These results show that high-symmetry sites are the most stable sites for OH perpendicular adsorption.Adsorption energies for OH perpendicular adsorption are 109.45 kJ•mol-1 at 4-fold hollow site on Ni (100),96.00 kJ•mol-1 at 3-fold hollow site on Ni (111).However,there are two adsorptive sites on Ni(110):one is the perpendicular adsorption at long-bridge site with adsorptive energy 99.38 kJ•mol-1 ;the other is a 14° inclined from the surface normal at phoney 3-fold site on Ni (110) with adsorptive energy 96.98 kJ•mol-1,the calculated results are in good agreement with the experimental ones.

Key words: Adsorption, O-Ni surface system, OH-Ni surface system, Potential energy surface