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Water oxidation on N‐Doped TiO 2 nanotube arrays
Author(s) -
Xie Qin,
Meng QiangQiang,
Zhuang GuiLin,
Wang JianGuo,
Li XiaoNian
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23269
Subject(s) - doping , water splitting , dissociation (chemistry) , acceptor , hydrogen , photocatalysis , excited state , photocatalytic water splitting , impurity , chemical physics , materials science , density functional theory , chemistry , nanotechnology , valence (chemistry) , band gap , photochemistry , hybrid functional , computational chemistry , atomic physics , catalysis , optoelectronics , physics , condensed matter physics , biochemistry , organic chemistry
Photocatalytic splitting water into hydrogen and oxygen by utilizing solar energy is regarded as an effective strategy to solve oil crisis. By utilizing density functional calculations, we herein present the systemic studies with respect to water splitting mechanism on N‐doped TiO 2 nanotube arrays (NTAs), and focus on activation energy, thermodynamic properties, and effects of N‐doping on reaction process. Our results reveal that the impurity 2p states of doped nitrogen effectively change electronic structure of TiO 2 NTAs, which act as an electron acceptor and facilitate weakly bound electrons of valence band to be easily excited to acceptor level, as well as enhance the first H 2 O adsorption and dissociation on the inside wall of N‐doped TiO 2 NTAs. Therefore, it is found that the rate‐determining step of water splitting is the formation reaction of HOO* on N‐doped TiO 2 NTAs rather than the formation of HO* from the first H 2 O. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011