中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Effect of Metal Doping on Electronic Structure and Visible Light Absorption of SrTiO3 and NaTaO3 (Metal = Mn, Fe, and Co)
作者: Zhou, Xin1;  Shi, Jingying1;  Li, Can1
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2011-04-28
DOI: 10.1021/jp200022x
卷: 115, 期:16, 页:8305-8311
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: First-principles density functional theory calculations have been performed on the electronic structure of M-doped SrTiO3 (M = Mn, Fe, and Co) to evaluate the effect of metal dopants on the geometric structure and electronic structure of SrTiO3. On the basis of the optimized structures of M-doped SrTiO3, our calculations show that substitutional M at the Ti site requires smaller formation energy than substituting M for the Sr site. Some Mn and Co 3d states appear below the bottom of the conduction band, and some Fe 3d states are located above the top of the valence band, which result in the decreased band gap with respect to the perfect SrTiO3, and thus, the visible light absorption is observed. Further research indicates that different dopant concentrations in M-doped SrTiO3 simulated by changing the size of the supercell do not bring significant effects in the electronic characteristics. On the basis of the calculated results on M-doped SrTiO3, we theoretically predicted that Mn-NaTaO3 is suitable for photo-oxidation of water and theoretically and experimentally found that the absorption edge of Fe-doped NaTaO3 was red-shifted to the visible region, which potentially could be active for overall water splitting under visible light irradiation.
关键词[WOS]: DENSITY-FUNCTIONAL CHARACTERIZATION ;  PHOTOCATALYTIC ACTIVITY ;  DOPED TIO2 ;  BAND-GAPS ;  WATER ;  ENERGY ;  O-2 ;  H-2 ;  1ST-PRINCIPLES ;  DECOMPOSITION
语种: 英语
WOS记录号: WOS:000289697400059
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142660
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Zhou, Xin,Shi, Jingying,Li, Can. Effect of Metal Doping on Electronic Structure and Visible Light Absorption of SrTiO3 and NaTaO3 (Metal = Mn, Fe, and Co)[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2011,115(16):8305-8311.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhou, Xin]'s Articles
 [Shi, Jingying]'s Articles
 [Li, Can]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhou, Xin]‘s Articles
 [Shi, Jingying]‘s Articles
 [Li, Can]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace