| 甲醛在FeS2(100)完整与S-缺陷表面吸附的理论研究 |
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| 引用本文： | 杜玉栋,郭欣,陈文凯,李奕,章永凡.甲醛在FeS2(100)完整与S-缺陷表面吸附的理论研究[J].催化学报,2011,32(6):1046-1050. |
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| 作者姓名： | 杜玉栋 郭欣 陈文凯 李奕 章永凡 |
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| 作者单位： | 福州大学化学系;华中科技大学煤燃烧国家重点实验室; |
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| 基金项目： | 国家自然科学基金(90922022); 华中科技大学煤燃烧国家重点实验室开放基金(FSKLCC0814)~~ |
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| 摘 要： | 运用密度泛函理论广义梯度近似的PBE方法结合周期平板模型,研究了HCHO分子在FeS2(100)完整与S-缺陷表面的吸附.结果表明,在两种表面上,HCHO均通过O原子与两个表面作用:稳定吸附于完整表面Fe-top位(Fe五配位);而在S-缺陷表面则存在两种稳定吸附模式,即HCHO分别与表面的一个和两个四配位Fe成键.对...
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| 关 键 词： | 密度泛函理论 二硫化铁(100) 完整晶面 S-缺陷表面 甲醉分子 吸附 |
Theoretical Study of the Adsorption of Formaldehyde on Perfect and S-Deficient FeS_2(100) Surfaces |
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| DU Yudong,GUO Xin,CHEN Wenkai,LI Yi,ZHANG Yongfan.Theoretical Study of the Adsorption of Formaldehyde on Perfect and S-Deficient FeS_2(100) Surfaces[J].Chinese Journal of Catalysis,2011,32(6):1046-1050. |
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| Authors: | DU Yudong GUO Xin CHEN Wenkai LI Yi ZHANG Yongfan |
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| Institution: | DU Yudong1,GUO Xin2,CHEN Wenkai1,*,LI Yi1,ZHANG Yongfan1 1Department of Chemistry,Fuzhou University,Fuzhou 350108,Fujian,China 2State Key Laboratory of Coal Combustion,Huazhong University of Science and Technology,Wuhan 410074,Hubei,China |
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| Abstract: | The adsorption of HCHO molecules on perfect and S-deficient FeS2(100) surfaces was studied with a periodic slab model by Perdue-Burke-Ernzerhof approach of General Gradient Approximation within the framework of the density functional theory.The calculated results show that HCHO reacted with both surfaces through the O atom.HCHO adsorbed aslant on the Fe-top site on the perfect surface,while there were two stable structures for HCHO on the S-deficient surface,where HCHO bonded with one and two fourfold-coord... |
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| Keywords: | density functional theory pyrite(100) perfect surface S-deficient surface formaldehyde adsorption |
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