不同浓度Pt掺杂CeO_2储氧材料的第一性原理研究  

First-Principles Studies on Pt-Doped Ceria with Different Doping Concentration

作　　者：罗改霞[1] 路战胜[2] 孙厚谦[1] 柏于杰[1] 成海英[1] 

机构地区：[1]盐城工学院基础教学部,江苏盐城224051 [2]河南师范大学物理信息与工程学院,河南新乡453007

出　　处：《盐城工学院学报（自然科学版）》2010年第4期18-23,共6页Journal of Yancheng Institute of Technology:Natural Science Edition

摘　　要：随着汽车业的高速发展,汽车尾气污染已引起社会的广泛关注。高性能稀土储氧材料CeO2是汽车尾气净化催化剂的关键材料,决定着催化剂的性能和寿命,是各国在汽车尾气净化催化剂领域竞争的焦点。用基于密度泛函理论的第一性原理方法,考虑CeO24 f电子的在位库仑作用,计算并分析了不同浓度金属Pt掺杂对二氧化铈原子结构、电子结构和化学特性的影响。With the rapid development of automobile industry,automobile exhaust pollution has aroused extensive attention.High-performance rare earth oxygen storage material ceria is the key material of automotive exhaust gas purification catalyst.It determines the performance and life time of the catalyst has become the focus of competition of all countries in the field of automotive exhaust gas purification catalyst.The geometric and electronic structures of the unreduced and reduced Pt-doped ceria with different doping concentration are systematically studied with the first principles method based on the density functional theory（DFT） with the inclusion of on-site Coulomb interaction（DFT＋U）.

关 键 词：储氧材料 掺杂 CEO2 密度泛函理论 

分 类 号：O614.33[理学—无机化学] O469[理学—化学]