不同浓度Pt掺杂CeO2储氧材料的第一性原理研究

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。

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

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）.