| CeO_2掺杂Mn的密度泛函理论 |
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| 引用本文： | 闫志国,周小渊,徐艳萍,宣爱国,吴元欣. CeO_2掺杂Mn的密度泛函理论[J]. 武汉化工学院学报, 2011, 0(4): 7-11,15 |
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| 作者姓名： | 闫志国 周小渊 徐艳萍 宣爱国 吴元欣 |
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| 作者单位： | [1]武汉工程大学绿色化工过程省部共建教育部重点实验室湖北省新型反应器与绿色化学工艺重点实验室,湖北武汉430074 [2]华南理工大学化学与化工学院,广东广州510640 |
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| 基金项目： | 国家自然科学基金（20906073）; 武汉市科技晨光计划项目（200750731258） |
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| 摘 要： | 采用基于密度泛函理论的第一性原理方法,对不同Mn掺杂浓度的CeO2晶体结构进行了结构优化,分别计算了体相及掺杂后的晶胞参数,总能量,态密度和能带等.从理论上分析了Mn掺杂对CeO2晶体电子结构的影响,为CeO2材料的掺杂改性研究提供了理论依据.
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| 关 键 词： | CeO2 密度泛函理论 掺杂 |
Density functional theory study of Mn-doped CeO_2 crystal |
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| YAN Zhi-guo,ZHOU Xiao-yuan,XU Yan-ping,XUAN Ai-guo,WU Yuan-xin. Density functional theory study of Mn-doped CeO_2 crystal[J]. Journal of Wuhan Institute of Chemical Technology, 2011, 0(4): 7-11,15 |
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| Authors: | YAN Zhi-guo ZHOU Xiao-yuan XU Yan-ping XUAN Ai-guo WU Yuan-xin |
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| Affiliation: | 1.Key Laboratory for Green Chemical Process of Ministry of Education,Hubei Key Lab of Novel Reactor ＆ Green Chemical Technology,Wuhan Institute of Technology,Wuhan 430074,China;2.South China of University,School of Chemical Engineering,Guangzhou 510640,China) |
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| Abstract: | The geometry structure of CeO2 crystal was optimized in a series of Mn-doped cases by adopting the method of first principle based upon the density functional theory（DFT）,and the parameters,total energy,density of states and band structure of the CeO2 and Mn-doping CeO2 were also studied.Mn-doping effects on electronic structure of CeO2 were analyzed,which provided a theoretical basis for the CeO2 material doping modification research. |
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| Keywords: | CeO2 density functional theory doped |
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