高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (3): 424.

• 论文 • 上一篇    下一篇

NiO(100)面小分子(CO,NO,O2)吸附的DV-Xα嵌入簇模型研究

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:1994-04-28 修回日期:1994-08-16 出版日期:1995-03-24 发布日期:1995-03-24
  • 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;高等学校博士点专项科研基金

DV-Xα Embedded Cluster Studies on Chemisorptions of CO, NO and O2on NiO(100) Surface

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

  1. Dept. of Chem., State Key Lab. Phys. Chem. Solid Surf., Xiamen University, Xiamen 361005
  • Received:1994-04-28 Revised:1994-08-16 Online:1995-03-24 Published:1995-03-24

PDF (PC)

摘要： 采用在晶体场中嵌入原子簇的量子化学DV-Xα方法,计算了小分子CO、NO、O2等在NiO(100)面上阳离子吸附位上的吸附行为,发现有两种不同的作用存在于XO/NiO(100)吸附体系中,一种是表面电场对吸附分子的静电作用,大小顺序为:CO>NO>O2;另一种是吸附分子与表面原子间的轨道相互作用,大小顺序为:NO>O22分子的吸附中,静电作用和轨道相互作用都有贡献。定性解释了XO分子吸附的IR光谱行为。

关键词: NiO(100)面, 表面吸附, 嵌入簇, DV-X&alpha, 方法

Abstract: The chemisorptions of CO, NO and O2 on the cation siteof NiO(100) surface have been studied by means of DV-Xα embedded cluster model calculations. Two competitive effects have been found in the chemisorption systems: one is the electrostatic interaction and the other is σ/π donation/back-donation bonding mechanism. The former effect for the chemisorbed XO molecules follows the order: CO>NO>O2, while the latter effect follows NO>O2>CO. We conclude that the COchemisorption is mainly electrostatic, while both effects contribute comparatively to the NO or O2 cheniisorptions. The IR behaviour of chemisorption molecules is also explained qualitatively.

Key words: NiO(100) surface, Chemisorption Embedded cluster DV-Xα method

TrendMD: