| CO2在La2O3(011)表面吸附和活化的DFT计算 |
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| 引用本文： | 丁方园.CO2在La2O3(011)表面吸附和活化的DFT计算[J].山西化工,2011,31(3):39-42. |
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| 作者姓名： | 丁方园 |
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| 作者单位： | 太原理工大学煤科学与技术教育部和山西省重点实验室,山西 太原,030024 |
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| 摘 要： | 运用广义梯度密度泛函理论方法(density functional theory,DFT),结合周期性平板模型,研究了CO2在La2O3(011)表面的吸附和活化,计算了CO2吸附的吸附能和Mulliken电荷数.结果表明,CO2在La2O3(011)表面吸附形成6种平衡构型,分别为CO2-η1、CO2-η2、CO2-...
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| 关 键 词： | CO2 La2O3表面 吸附 密度泛函理论 |
DFT calculation of adsorption and activation of CO2 on La2O3 (011) surface |
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| DING Fang-yuan.DFT calculation of adsorption and activation of CO2 on La2O3 (011) surface[J].Shanxi Chemical Industry,2011,31(3):39-42. |
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| Authors: | DING Fang-yuan |
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| Affiliation: | DING Fang-yuan ( Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan Shanxi 030024, China) |
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| Abstract: | Based on density functional theory in the generalized gradient approximation, together with periodic slab model, adsorption and activation of CO2 on La2O3 （011） surface had been studied, of which the adsorption energy and Mulliken charge were calculated too. Results showed that six equilibrium geometries, a physisorption structure （ 011-η1 ）, and five chemical adsorption structures （ CO2-η2 ,CO2-η3a,CO2-η3b,CO2-η3c and CO2-rec） were obtained. The CO2 obtained electron from the surface and formed activation molecular CO2^σ- in the chemical adsorption structures, CO2 molecule changed from linear structure to bended structure, and the C-O bond was lengthened. We also found that the C atom losed electrons and the O atoms obtained electrons in the adsorption process which was different from that of CO2 on the metal surface. |
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| Keywords: | CO2 La2O3 surface adsorption density functional theory |
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