Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 14, Pages 8994-9000Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp00157a
Keywords
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Funding
- PhD Program Foundation of the Ministry of Education of China [20121102110027]
- National Science Foundation of China [51472013, 91222110]
- high-performance computing platform of Network Information Centre in Beihang University
- National Computational Infrastructure (NCI) through the merit allocation scheme
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In order to reveal the origin of enhanced photocatalytic activity of N-doped La2Ti2O7 in both the visible light and ultraviolet light regions, its electronic structure has been studied using spin-polarized conventional density functional theory ( DFT) and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid approach. The results show that the deep localized states are formed in the forbidden band when nitrogen solely substitutes for oxygen. Introducing the interstitial Ti atom into the N-doped La2Ti2O7 photocatalyst still causes the formation of a localized energy state. Two nitrogen substitutions co-exist stably with one oxygen vacancy, creating a continuum energy band just above the valence band maximum. The formation of a continuum band instead of mid-gap states can extend the light absorption to the visible light region without increasing the charge recombination, explaining the enhanced visible light performance without deteriorating the ultraviolet light photocatalytic activity.
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