高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (11): 1757.

• 论文 • 上一篇    下一篇

氧物种在NiO(100)面吸附的DV-Xα簇模型研究

吕鑫, 徐昕, 王南钦, 张乾二   

  1. 厦门大学化学系固体表面物理化学国家重点实验室, 厦门, 361005
  • 收稿日期:1995-11-05 修回日期:1995-04-27 出版日期:1995-11-24 发布日期:1995-11-24
  • 通讯作者: 吕鑫,男,25岁,博士研究生.
  • 作者简介:吕鑫,男,25岁,博士研究生.
  • 基金资助:

    国家自然科学基金;国家教委博士学科点专项科研基金

DV-XαEmbedded Cluster Studies:Chemisorption of Oxygen Species on NiO(100)Surface

LU Xin, XU Xin, WANG Nan-Qin, ZHANG Qian-Er   

  1. Department of Chemistry, State Key Labortary for Physical Shemistry of the Solid Surface, Xianien University, Xiamen, 361005
  • Received:1995-11-05 Revised:1995-04-27 Online:1995-11-24 Published:1995-11-24

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摘要： 采用在晶体场中嵌入原子簇的量于化学DV-Xα方法,计算氧物种O2、O2-、O、O-、O2-等在NiO(100)面上阳离子吸附质上的吸附行为,结果表明:分子氧吸附时,产生O22-(0.24<δ<0.88)吸附基团,并随着δ值的升高,进一步分解产生O-基团;各种氧物种的吸附都使得吸附位阳离子的氧化态有所升高。

关键词: 氧吸附物, NiO(100)面, 嵌入簇, DV-X&alpha, 方法, 吸附氧化正离子

Abstract: Chemisorptions of oxygen species on cation site of NiO(100)surface have been studied by means of DV-Xα embedded cluster model calculations, Calculational results show that: i) Adsorption of molecular O2species results in an adsorption state of O22-, which subsequently faciliates the dissociation of the O-O bond to give rise to an O-adspecies; ii)the adsorptions of all the investigated oxygen species increase the oxide state of the cations.

Key words: Oxygen adspecies, NiO(100)surface, Embedded cluster DV-Xα, Adsorption-induced oxidation of cation

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