期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 24, 期 35, 页码 21381-21387出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp02455a
关键词
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资金
- European Cooperation in Science and Technology (COST) [18234]
- Spanish MICIN [PID2020-115293RJI00/AEI/10.13039/501100011033]
- MICIN/FEDER [RTI2018095460-B-I00/AEI/10.13039/501100011033]
- Maria de Maeztu grant [MDM-2017-0767]
The study analyzed the carbon doping of titania nanoparticles using all-electron density functional theory-based calculations. The results suggest that low oxygen partial pressure favors the formation of carbon-doped nanoparticles at different sites, indicating the need for more realistic models to study nanostructures involved in photocatalytic processes.
C-Doping of titania nanoparticles is analyzed by using all-electron density functional theory-based calculations considering the (TiO2)(84) nanoparticle as a realistic representative of nanoparticles in the scalable regime. Several sites are evaluated including substituting oxygen (C-O) and titanium (C-Ti) sites as well as interstitial (C-i) situations. The formation energy of such a doped structure is studied as a function of the oxygen chemical potential (or oxygen partial pressure). Our calculations predict that low partial oxygen pressure favors the formation of C-doped (TiO2)(84) NPs at oxygen and interstitial sites. For the former, the most stable situation is for O sites at the inner part of the nanoparticle. Interestingly, the substitution of O by C at facet sites requires formation energies as those reported in previous studies where the bulk anatase and surfaces models were considered. However, C-doping - at other low coordinated sites not presented in extended models - is even more favorable which shows the need to employ more realistic models for nanostructures involved in photocatalytic processes.
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