稀土掺杂板钛矿的光催化活性的第一性原理研究

First Principles Calculations of Rare-Earth Elements Doped Brookite TiO_2

基于第一性原理,以板钛矿相TiO2和稀土掺杂板钛矿相TiO2原胞为基本模型,利用MS4.0软件的castep模块结合ATK软件计算了17种稀土掺杂板钛矿相TiO2的态密度、晶格能和能隙等参数。结果证实,除Sc、Y外,其余稀土元素均有利于降低板钛矿相TiO2的能隙,这一现象与稀土外层的4f电子结构相对应。Sc和Y有利于降低板钛矿相TiO2的晶体形成能,这与此类化合物的合成能相关。

In this paper,based on first principles,brookite TiO2 and rare-earth elements （REEs） doped brookite TiO2 cell were taken as the basic model to calculate some properties such as density of states,lattice energy and energy gap of 17 REEs doped brookite TiO2,by using the castep module of materials studio 4.0 and ATK software.The results proved that all the REEs were propitious to reduce the energy gap of brookite TiO2 except Y and Sc,which was accordance with 4f electronic structure of REEs.