Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2
MetadataShow full item record
NOTICE: this is the author’s version of a work that was accepted for publication in Journal of Alloys and Compounds. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Alloys and Compounds, Vol. 546 (2013). DOI: 10.1016/j.jallcom.2012.08.036
In the framework of the ab initio atomic thermodynamics, the preliminary analysis of the oxygen defectsin anatase TiO2 has been done by investigating the influence of the annealing treatment under representative conditions on three typical oxygen defects, that is, oxygen vacancy, oxygen adsorption and oxygen interstitial. Our results in this study agree well with the related experimental results. The molecular species of the adsorbed O2 is subject to the ratio of the number of the O2 to that of the vacancy, as well as to the initial orientation of O2 relative to the surface (101). Whatever the annealing condition is, the oxygen vacancy is easier to form at the surface than in the bulk indicating that the reduction reaction may firstly undertake at the surface during the annealing treatment, which is consistent with the phase transformation experiments. The molecular ion, peroxide species, caused by the interstitial oxygen has important contribution to the top of the valence band and lead to the reduction of the band gap.
Showing items related by title, author, creator and subject.
Biochar as a fuel: 3. Mechanistic understanding on biochar thermal annealing at mild temperatures and its effect on biochar reactivityYip, Kong; Xu, M.; Li, Chun-Zhu; Jiang, San Ping; Wu, Hongwei (2011)This study reports a mechanistic investigation on the thermal annealing process at mild temperatures (750 and 900 C) and its effect on the reactivity of biochar prepared from the pyrolysis of a Western Australia mallee ...
Roll-to-Roll Sputter Coating of Aluminum Cathodes for Large-Scale Fabrication of Organic Photovoltaic DevicesGriffith, M.; Cooling, N.; Vaughan, B.; O'Donnell, Kane; Al-Mudhaffer, M.; Al-Ahmad, A.; Noori, M.; Almyahi, F.; Belcher, W.; Dastoor, P. (2015)We report the demonstration of sputter-coated aluminum contacts directly onto P3HT:PCBM organic photovoltaic devices using a R2R process without detrimentally influencing the performance of the devices. The final sputtered ...
Activation of peroxymonosulfate by carbonaceous oxygen groups: Experimental and density functional theory calculationsWang, Y.; Ao, Z.; Sun, Hongqi; Duan, X.; Wang, Shaobin (2016)© 2016 Elsevier B.V. The active sites for metal-free carbocatalysis in environmental remediation are intricate compared to those for traditional metal-based catalysis. In this study, we report a facile fabrication of ...