氧原子在钨低指数表面及(211)高指数表面上的吸附和振动  

Adsorption and Vibration of O Atom on W Low-Index and (211) High-Index Surfaces

作　　者：韩玲利[1] 刘承立[1] 王泽新[1] 刁兆玉[1] 

机构地区：[1]山东师范大学化学系

出　　处：《催化学报》2005年第8期707-713,共7页

基　　金：山东省自然科学基金资助项目(Y2002B09).

摘　　要：应用原子和表面簇合物相互作用的5参数Morse势方法研究了氧原子在W低指数表面及(211)高指数表面上的吸附和振动.计算结果表明,低覆盖度下,在W(100)面氧原子吸附在四重洞位,随着覆盖度增加,(100)面发生缺行重构,膺式三重位为稳定吸附位;在W(110),(111)及(211)面,氧原子均趋向于吸附在膺式三重位.该计算结果和实验符合得很好.The adsorption and diffusion of O atom on W low-index surfaces and W（211） high-index surface were investigated by 5-parameter Morse potential in detail. The calculated results show that O atom is only located at the four-fold hollow site of the intact W（100） surface. With increasing the O coverage, a missing-row reconstruction that happened on W（100） and quasi-triple-fold site was the most stable adsorption site. On W（110）, O atom is adsorbed preferentially on pseudo-triple-fold site, and the perpendicular vibration is 68.7 meV. On W （ 111 ）, O atom is also tended to occupy quasl-triple-fold site with a perpendicular vibration mode at 72.9 meV. On the W（211） surface, the quasi-triple-fold site is the more favorable one for O atom adsorption, and the parallel and perpendicular vibration frequencies are 60.7, 43.1 and 75.5 meV, respectively. The obtained data is in good agreement with the experimental results.

关 键 词：氧 钨 表面体系 吸附 振动 莫尔斯势 

分 类 号：O643.3[理学—物理化学]