Full-Text Search:
Home|Journal Papers|About CNKI|User Service|FAQ|Contact Us|中文
《Materials Review》 2018-S1
Add to Favorite Get Latest Update

Surface Photocatalytic Research of Fe-doped Anatase TiO_2(001) Based on the First-principles

JIA Xiaowei;WANG Min;Key Laboratory of Urban Stormwater System and Water Environment of Ministry of Education,College of Environment and Energy Engineering,Beijing University of Civil Engineering and Architecture;  
In this paper,the first-principles based on density functional theory was used to study the Fe/TiO_2(001)band gap width and adsorption energy of C6 H6 molecules at different positions on the surface of the molecule with different doping methods and different Fe content.Calculation of the band structure and density of states of Fe-doped TiO_2 nanoparticles shows that,the surface gap doping is more favorable than the substitution doping to reduce the band gap of TiO_2,and when the doping concentration is 6.122%,the maximum reduction of the band gap width is 59.3% higher than that of pure TiO_2.According to the comparison of adsorption energy,it works out that the benzene molecule is mainly about horizontal adsorption on the surface of TiO_2(001).Within the scope of the study,with the increase of Fe doping concentration,the adsorption energy does not decrease as the band gap,when the Fe atoms doping concentration is 4.167%,the maximum increase of adsorption energy is 63.2%.
【CateGory Index】: O643.3;O647.3
Download(CAJ format) Download(PDF format)
CAJViewer7.0 supports all the CNKI file formats; AdobeReader only supports the PDF format.
©2006 Tsinghua Tongfang Knowledge Network Technology Co., Ltd.(Beijing)(TTKN) All rights reserved