| Pt在CeO_2(111)面吸附的第一性原理研究 |
| |
| 引用本文： | 路战胜,罗改霞,杨宗献. Pt在CeO_2(111)面吸附的第一性原理研究[J]. 河南师范大学学报(自然科学版), 2008, 36(1): 40-43 |
| |
| 作者姓名： | 路战胜 罗改霞 杨宗献 |
| |
| 作者单位： | 河南师范大学,物理信息与工程学院,河南,新乡,453007 |
| |
| 基金项目： | 国家自然科学基金 , 河南省高校杰出科研创新人才工程项目 |
| |
| 摘 要： | 基于广义梯度近似(GGA)的投影缀加平面波(Projector augmented wave,PAW)赝势和具有三维周期性边界条件的超晶胞模型,用DFT+U的方法,计算并分析了Pt在CeO2(111)p(2×2)面上的吸附能,电子结构和化学特性.考虑了Pt在多个不同位置的吸附,结果表明:Pt最易在O的桥位偏向次层O的顶位吸附;在CeO2(111)p(2×2)面上吸附的Pt原子之间的几乎没有相互作用;Pt的吸附只对其近邻的衬底原子结构有明显影响.以上结果有助于对三元催化剂中Pt与CeO2的协同作用机理的理解.
|
| 关 键 词： | 三元催化剂 Pt CeO2 吸附 密度泛函理论 |
| 文章编号： | 1000-2367（2008）01-0040-04 |
| 收稿时间： | 2007-01-16 |
| 修稿时间： | 2007-01-16 |
The Adsorption of Pt on CeO2(111) Surfaces: A First-principles Study |
| |
| LU Zhan-sheng,LUO Gai-xia,YANG Zong-xian. The Adsorption of Pt on CeO2(111) Surfaces: A First-principles Study[J]. Journal of Henan Normal University(Natural Science), 2008, 36(1): 40-43 |
| |
| Authors: | LU Zhan-sheng LUO Gai-xia YANG Zong-xian |
| |
| Abstract: | The adsorption properties of Pt on CeO2(111) surface are studied using the first principle projector-augmented-wave(PAW) method based density functional theory(DFT) within generalized gradient approximation(GGA) and with the inclusion of on-site Coulomb interaction(DFT+U).It is found that:(1) Pt prefers to be adsorbed on the O-bridge site leaning toward the atop subsurface O site;(2) the Pt-CeO2 interaction is very strong and there is almost no interaction between the Pt adsorbates;(3) the adsorption of Pt disturbs the CeO2(111) surface structure in the vicinity of the adsorption site.Therefore,the Pt adsorption makes the Pt/CeO2 more active as compared with the clean CeO2(111),and leads to the formation of active sites at the Pt/CeO2 interface. |
| |
| Keywords: | three-way catalysts Pt CeO2 adsorption density functional theory |
| 本文献已被 万方数据 等数据库收录！ |
