催化学报

催化学报 ›› 2009, Vol. 30 ›› Issue (6): 560-564.

• 研究论文 • 上一篇    下一篇

乙烯在 FeO(100) 面吸附的理论研究

王玲玲 1,陈文凯 1,陆春海 2,李奕 1   

  1. 1福州大学化学系, 福建福州 350108; 2工程物理研究院, 四川绵阳 621900
  • 收稿日期:2009-06-25 出版日期:2009-06-25 发布日期:2013-03-22

Theoretical Study on the Adsorption of Ethylene on FeO(100) Surface

WANG Lingling1, CHEN Wenkai1,*, LU Chunhai2, LI Yi1   

  1. 1Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China; China Academy of Engineering Physics, Mianyang 621900, Sichuan, China
  • Received:2009-06-25 Online:2009-06-25 Published:2013-03-22

PDF

609

被引次数

7

摘要： 运用密度泛函理论中的广义梯度近似的 PW91 方法结合周期性平板模型, 探讨了乙烯分子在 FeO(100) 面上不同吸附位的平行吸附行为. 结果表明, 乙烯在 hollow 位上吸附最稳定, 与底物的两个 Fe 原子形成双 σ 键, 吸附能为 86.8 kJ/mol. 吸附前后的态密度、电荷布居、轨道成分和振动频率的分析结果表明, 在吸附过程中, 乙烯的 π 电子向底物转移, 同时 Fe 将 3d 轨道的电子反馈给乙烯的反键 π 轨道, 乙烯 C 的杂化方式由 sp2 部分转化为 sp3.

关键词: 乙烯, 氧化亚铁, 吸附, 密度泛函理论

Abstract: Four different sites on FeO(100) surface were chosen to study the adsorption of ethylene. It was found that ethylene forming double σ bonds with two iron atoms was the most favorable structure with the adsorption energy of 86.8 kJ/mol. Calculated results showed that the adsorbed C2H4 rehybridized from sp2 to sp3 partly.

Key words: ethylene, iron monoxide, adsorption, density functional theory