Citation: Wuchen Ding, Weixue Li. 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. doi: 10.1016/S1872-2067(14)60165-0 shu

A first principles study of the energetics and core level shifts of anion-doped TiO₂ photocatalysts

Wuchen Ding ,
Weixue Li ^,

1.
State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 110623, Liaoning, China

Corresponding author: Weixue Li,
Received Date: 16 May 2014
Available Online: 9 June 2014
Fund Project: 国家自然科学基金(21173210, 21225315, 21321002) (21173210, 21225315, 21321002) 国家重点基础研究发展计划(973计划, 2013CB834603) (973计划, 2013CB834603) 中国科学院战略性先导科技专项(XDA09030000). (XDA09030000)

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.
- Titania,
- Core level shifts,
- X-ray photoelectron spectroscopy,
- Anion,
- Subtitutional doping,
- Interstitial doping,
- Density function theory,
- Thermodynamics
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沈阳化工大学材料科学与工程学院沈阳 110142

A first principles study of the energetics and core level shifts of anion-doped TiO2 photocatalysts

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通讯作者: 陈斌, bchen63@163.com

A first principles study of the energetics and core level shifts of anion-doped TiO₂ photocatalysts