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

doi:10.1016/S1872-2067(14)60165-0

Abstract

Abstract:

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.

Key words: Titania, Core level shifts, X-ray photoelectron spectroscopy, Anion, Subtitutional doping, Interstitial doping, Density function theory, Thermodynamics

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.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(14)60165-0

https://www.cjcatal.com/EN/Y2015/V36/I2/181

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

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