高等学校化学学报

高等学校化学学报

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FeO+(6Σ+)催化CO还原N2O的理论研究

王瑶, 傅钢, 陈浙宁, 万惠霖   

  1. 固体表面物理化学国家重点实验室, 厦门大学化学化工学院, 厦门 361005
  • 收稿日期:2008-05-26 修回日期:1900-01-01 出版日期:2008-12-10 发布日期:2008-12-10
  • 通讯作者: 万惠霖

Theoretical Studies on the Reduction of N2O by CO on FeO+(6Σ+)

WANG Yao, FU Gang, CHEN Ze-Ning, WAN Hui-Lin*   

  1. State Key Laboratory of Physical Chemistry of Solid Surfaces, College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
  • Received:2008-05-26 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
  • Contact: WAN Hui-Lin

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摘要： 在B3LYP/6-311+G(2d)//B3LYP/6-31G(d)计算水平下, 考察了FeO+(6Σ+)分子如何催化CO还原N2O微观机理. 计算结果表明, FeO+(6Σ+)是一种有效的催化剂, 其可从N2O中夺取一个O原子, 然后再传递给CO, 完成整个氧转移过程. 结果发现, 反应中可能生成各种过氧[Fe(O2)+]或双端氧(OFeO+)物种, 其中前者比较稳定, 后者更活泼.

关键词: FeO+, 氧转移, N2O催化还原

Abstract: The reduction of N2O by CO was investigated at the level of B3LYP/6-311+G(2d)//B3LYP/6-31G(d), using FeO+ as a model catalyst. The calculation results show that FeO+ is an effective catalyst which can pick up the O atom from N2O and then deliver it to CO to accomplish the overall O-transfer. Two species, Fe(O2)+ and OFeO+, were located during the reactions. While Fe(O2)+ is found to be more stable than OFeO+; the latter is shown to be more active than the former.

Key words: FeO+, O-transfer, Reduction of N2O

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