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http://hdl.handle.net/2445/192745
Title: | Carbon-doped anatase titania nanoparticles: similarities and differences with respect to bulk and extended surface models |
Author: | Remesal, Elena R. Morales García, Ángel |
Keywords: | Nanopartícules Titani Teoria del funcional de densitat Nanoparticles Titanium Density functionals |
Issue Date: | 11-Aug-2022 |
Publisher: | Royal Society of Chemistry |
Abstract: | 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 (CO) and titanium (CTi) sites as well as interstitial (Ci) 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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1039/D2CP02455A |
It is part of: | Physical Chemistry Chemical Physics, 2022, vol. 24, p. 21381-21387 |
URI: | http://hdl.handle.net/2445/192745 |
Related resource: | https://doi.org/10.1039/D2CP02455A |
ISSN: | 1463-9076 |
Appears in Collections: | Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Articles publicats en revistes (Ciència dels Materials i Química Física) |
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724846.pdf | 1.07 MB | Adobe PDF | View/Open |
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