乙烯在FeO(100)面吸附的理论研究

催化学报 , 2009, 30(6): 560-564.

乙烯在FeO(100)面吸附的理论研究

王玲玲 ^1, , 陈文凯 ^2, , 陆春海 ^3, , 李奕 ^4,

1.福州大学化学系,福建福州,350108

2.福州大学化学系,福建福州,350108

3.中国工程物理研究院,四川绵阳,621900

4.福州大学化学系,福建福州,350108

基金项目: 福建省高等学校新世纪优秀人才计划(HX2006-103) 福建省教育厅科技项目(JA08019) 华中科技大学煤燃烧国家重点实验室开放基金(FSKLCC0814)

关键词：乙烯 , 氧化亚铁 , 吸附 , 密度泛函理论

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

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Fc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的杂化方式由印sp2部分转化为sp3.

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材料期刊网

乙烯在FeO(100)面吸附的理论研究

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

参考文献