CAJ | 학술논문

基于周期性密度泛函理论，本文研究了Fe吸附于锐钛矿TiO2(001)面、替位掺杂表面Ti位，以及在横向晶隙和纵向晶隙内部掺杂的晶体结构变化及形成能，讨论了对应的能带结构及态密度的变化。为与表面氧空位进行对比，计算了氧空位存在条件下的能带结构及态密度。通过形成能的比较发现：Fe在吸附于晶体表面并向体内迁移时，倾向于掺杂在晶体表面晶隙位置。通过对电子结构及态密度的分析发现：Fe在晶体表面晶隙掺杂较表面氧空位掺杂更有利于TiO2光催化氧化效率的提高。
기우주기성밀도범함이론，본문연구료Fe흡부우예태광TiO2(001)면、체위참잡표면Ti위，이급재횡향정극화종향정극내부참잡적정체결구변화급형성능，토론료대응적능대결구급태밀도적변화。위여표면양공위진행대비，계산료양공위존재조건하적능대결구급태밀도。통과형성능적비교발현：Fe재흡부우정체표면병향체내천이시，경향우참잡재정체표면정극위치。통과대전자결구급태밀도적분석발현：Fe재정체표면정극참잡교표면양공위참잡경유리우TiO2광최화양화효솔적제고。
Base on the periodic density functional theory calculations,the structures,formation energies, band structures and density of states are investigated with iron adsorbed on the surface of TiO2(001),substitut-ed Ti sites of surface and subsurface,and in the vacancies of horizontal and longitudinal.For the comparisons, the band structures and density of states of O vacancy on the surface are calculated also.Our formation energy calculations suggest that the Fe atom prefers to transfer from the adsorbed surface to the vacancy.The analysis of the electronic structure and density of states of the Fe doped configure show that the photocatalytic activities of TiO2(001) is upgraded and becomes better than ones with O vacancy.