密度泛函理论在过渡金属氧化物催化剂中的应用

Application of DFT+U Method in Transition Metal Oxides Catalyst

密度泛函理论在催化剂理论研究领域应用广泛,但传统密度泛函理论在用来研究强关联体系时仍存在不少缺陷需要修正。简单介绍了过渡金属氧化物催化剂和引入在位库伦相互作用校正的密度泛函理论(DFT+U),综述了过渡金属氧化物催化剂在环境催化、光催化、电催化等领域的应用,以及近年来国内外对于使用DFT+U方法研究过渡金属氧化物催化剂的工作,为使用DFT+U方法设计和改良过渡金属氧化物催化剂提供了思路和发展方向。

Density functional theory（DFT）has been widely used in the field of catalyst theory research.However,the traditional DFT has many drawbacks in the study of strongly correlated systems.The present study briefly introduced transition metal oxide catalysts and density functional theory calclations correlated by on-site coulomb intereactions（DFT＋U）,reviewed the applications of transition metal oxide catalysts in environmental catalysis,photocatalysis,electrocatalysis,and the studies of the transition metal oxides catalysts with DFT＋U method in recent years.It gives ideas for the further study in the design and improvement of transition metal oxides catalysts with DFT＋U.