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A first principles study of the energetics and core level shifts of anion-doped TiO2 photocatalysts
Ding, Wuchen; Li, Weixue
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
2015-02-01
DOI10.1016/S1872-2067(14)60165-0
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
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
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.
语种英语
WOS记录号WOS:000349202600008
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145966
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 110623, Liaoning, Peoples R China
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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.
APA Ding, Wuchen,&Li, Weixue.(2015).A first principles study of the energetics and core level shifts of anion-doped TiO2 photocatalysts.CHINESE JOURNAL OF CATALYSIS,36(2),181-187.
MLA Ding, Wuchen,et al."A first principles study of the energetics and core level shifts of anion-doped TiO2 photocatalysts".CHINESE JOURNAL OF CATALYSIS 36.2(2015):181-187.
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