过渡金属对稀土氧化物团簇还原性的理论研究

本文利用基于密度泛函理论的第一性原理计算DMOL方法,系统研究了稀土镧、过渡金属钛等氧化物团簇的结构和性质。计算结果表明,在特定条件下,Ti等过渡金属对La等稀土氧化物团簇具有还原性,且随着氧原子数目的增多,还原性变得明显。

The structures and properties of the La-O and Ti-O clusters etc. have been studied by DMOL cluster method based on densityfunctional theory. The results suggest that, in special conditions, transition metals can deoxidize rare earth oxide dusters, and this property becomes remarkable as the number of O atoms increases.