DFT Study on the Structure of ZnFe2O4/Bi Interface and Its Application for Catalysis
To construct hetero-/homo-junction is an effective way to improve the performance of catalyst.However,some basic and important issues about the underlying mechanism of this strategy still need to be further confirmed and explained.In the present work,the interfacial properties of ZnFe2O4/Bi composite catalyst with hetero-junction are in-depth investigated by density functional theory calculations(CASTEP model from Materials Studio).We focus on the impact that the interface structure formed by ZnFe2O4 cluster and a layer of bismuth(001)-oriented exerts on electronic and optical properties of the final nanocomposite.In order to perform such analysis,we have modeled,optimized,and investigated the electronic properties of several ZnFe2O4-Bismuth hybrids by means of density functional theory based calculations.Our results suggest that the chemical bond between Bismuth and ZnFe2O4 cluster,a Fe-O-Bi bridge,clearly makes the two components highly electronically coupled and the chemisorbed system is characterized by a higher photo-responsivity.So the photon-generated electron–hole pairs can be spatially separated by the ZnFe2O4/Bi hetero-junction.This result is ascribed to the raise of electrons transmission from Bi to ZnFe2O4 cluster by built-in electric field between them.
Junyu Lang Xiaojing Wang
School of Chemistry and Chemical Engineering,Inner Mongolia University,Hohhot,Inner Mongolia 010021,P.R.China
国内会议
大连
英文
1058-1058
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）