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题名: A first principles study of the energetics and core level shifts of anion-doped TiO2 photocatalysts
作者: Ding, Wuchen1;  Li, Weixue1
关键词: Titania ;  Core level shifts ;  X-ray photoelectron spectroscopy ;  Anion ;  Subtitutional doping ;  Interstitial doping ;  Density function theory ;  Thermodynamics
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2015-02-01
DOI: 10.1016/S1872-2067(14)60165-0
卷: 36, 期:2, 页:181-187
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: We present a comprehensive and improved density functional theory (DFT) calculation of anion-doped (anion = B, C, N, F, P, S) anatase and rutile TiO2. The first part is a first principles calculation of the core level shifts (CLS) for various anion dopants in both anatase and rutile TiO2. The CLS results revealed that interstitial N had a higher N 1s binding energy than substitutional N, which agreed well with experimental results. The calculation also showed that for B-, C-, S-, and P-doped TiO2, the interstitial dopant had an energy that is higher than that of a substitutional dopant, which is similar to N-doped TiO2. However, for F-doped TiO2, the energy of the substitutional dopant is higher, and this is irrespective of the TiO2 crystallography. We also calculated the enthalpy of doping and found that the substitutional dopant had a higher enthalpy than the interstitial dopant. The results revealed that substitutional doping required severe experimental conditions, whereas interstitial doping only requires modest wet chemistry conditions. (C) 2015, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
关键词[WOS]: INITIO MOLECULAR-DYNAMICS ;  TOTAL-ENERGY CALCULATIONS ;  VISIBLE-LIGHT ACTIVITY ;  WAVE BASIS-SET ;  TITANIUM-DIOXIDE ;  SUPERCRITICAL CONDITIONS ;  ION-IMPLANTATION ;  DFT CALCULATIONS ;  MESOPOROUS TIO2 ;  THIN-FILMS
语种: 英语
WOS记录号: WOS:000349202600008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145966
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 110623, Liaoning, Peoples R China

Recommended Citation:
Ding, Wuchen,Li, Weixue. A first principles study of the energetics and core level shifts of anion-doped TiO2 photocatalysts[J]. CHINESE JOURNAL OF CATALYSIS,2015,36(2):181-187.
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