| Au在Zr掺杂的CeO2(110)面吸附的第一性原理研究 |
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| 引用本文： | 魏彦薇,杨宗献. Au在Zr掺杂的CeO2(110)面吸附的第一性原理研究[J]. 物理学报, 2008, 57(11): 7139-7144 |
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| 作者姓名： | 魏彦薇 杨宗献 |
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| 作者单位： | 河南师范大学物理信息与工程学院,新乡 453007 |
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| 基金项目： | 国家自然科学基金(批准号:10674042)和河南省高校杰出科研人才创新工程项目(批准号：HAIPURT#2007KYCX004)资助的课题. |
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| 摘 要： | 采用基于广义梯度近似的投影缀加平面波(projector augmented wave)雁势和具有三维周期性边界条件的超晶胞模型，用第一性原理方法，计算并分析了Au在CeO2(110)和Zr掺杂的CeO2(110) 面的吸附能，吸附结构和电子结构等特征.从而得出Zr掺杂对Au/CeO2(110)吸附体系的影响.结果表明：Zr的掺杂增大了Au在CeO2(110) 面的吸附能，并改变了最强吸附位置，且导致了吸附体系中衬底结关键词：AuZr掺杂2')" href="#">CeO2吸附
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| 关 键 词： | Au Zr掺杂 CeO2 吸附 |
| 收稿时间： | 2007-12-20 |
The adsorption of Au on Zr-doped CeO2(110) surface: A first-principle study |
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| Wei Yan-Wei and Yang Zong-Xian. The adsorption of Au on Zr-doped CeO2(110) surface: A first-principle study[J]. Acta Physica Sinica, 2008, 57(11): 7139-7144 |
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| Authors: | Wei Yan-Wei and Yang Zong-Xian |
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| Abstract: | The adsorption of Au on the (110) surfaces of CeO2 and Zr-doped CeO2 were studied using projector-augmented wave (PAW) method based density-functional theory (DFT) within the gradient approximation (GGA) and with the inclusion of on-site Coulomb interaction (DFT+U). It is found that, due to the doping of Zr, the adsorption energies of Au are increased and the strongest adsorption geometry is altered. The doping of Zr results in larger distortion in the structure of the substrate, and enhances the catalytic activity of the Au/CeO2(110) system and the oxidization of Au. These results may lead to a better understanding for the Au/Zr-doped CeO2 catalysts and give some clues for improving the efficiency of the three-way catalysts (TWC). |
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| Keywords: | Au Zr doping CeO2 adsorption |
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