A first principles study of the energetics and core level shifts of anion-doped TiO2 photocatalysts
文献类型：期刊论文
| 作者 | Ding, Wuchen; Li, Weixue |
| 刊名 | chinese journal of catalysis
 |
| 出版日期 | 2015-02-01 |
| 卷号 | 36期号:2页码:181-187 |
| 关键词 | Titania Core level shifts X-ray photoelectron spectroscopy Anion Subtitutional doping Interstitial doping Density function theory Thermodynamics |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000349202600008 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145966]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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