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Ce掺杂锐钛矿型TiO2密度的泛函理论应用

A pplioation on Ce-doped anatase titanium dioxide by density function theory

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【作者】 文梦葵陈世荣魏志钢徐艳阳潘湛昌

【Author】 WEN Meng-kui1,CHEN Shi-rong1,WEI Zhi-gang1,2,XU Yan-yang1,PAN Zhan-chang1(1.Faculty of Light Industry and Chemical Engineering,Guangdong University of Technology,Guangzhou 510006,China;2.Institute of Theoretical Chemistry,State Key Laboratory of Theoretical and Computational Chemistry,Jilin University,Changchun 130023,China)

【机构】 广东工业大学轻工化工学院吉林大学理论化学研究所,理论化学计算国家重点实验室

【摘要】 采用基于密度泛函理论(DFT)框架下的第一性原理平面波赝势(PWPP)方法,模拟计算了纯的TiO2和Ce掺杂锐钛矿TiO2的能带结构、态密度及光学性质,分析了Ce掺杂对锐钛矿TiO2的晶体结构、能隙、态密度和光吸收系数的影响.结果表明:Ce掺杂锐钛矿TiO2晶体后,Ce的4 f轨道进入导带使导带底向低能端移动,禁带宽度变小,吸收带红移,可见光区具有较大的光吸收系数,从而有助于提高TiO2的光催化活性,理论与实验基本吻合.

【Abstract】 Using density function theory(DFT),the band structure,electronic density states,optical properties of pure and Ce-doped anatase titanium dioxide(Ce/TiO2) have been studied at plane wave ultra-soft pseudo-Potential(PWPP) in this paper.Subsequently,the influence of band structure,density of states,optical absorption coefficient by Ce-doped anatase titanium dioxide were studied.It shows that the 4f orbital of Ce inserts into the conduction band,which leads the shift of the bottom of the conduction band to lower enery zone and narrowing of band gap in Ce/TiO2.It may lead us to the conclusion that there should be a red shift of the absorption band and larger optical absorption coefficient to enhance the photocatalytic activity of TiO2 with the adulteration of Ce.The experimental phenomena also approve the result.

【基金】 国家自然科学基金项目(2077301320803014);广东省科技计划项目(2006B36702004;2008B010600048)
  • 【文献出处】 暨南大学学报(自然科学与医学版) ,Journal of Jinan University(Natural Science & Medicine Edition) , 编辑部邮箱 ,2010年01期
  • 【分类号】TN304.2
  • 【被引频次】7
  • 【下载频次】275
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