Formation of oxygen vacancies on the TiO2(1 1 0) surfaces |
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| Authors: | Sheng-Guang Wang Dong-Bo Cao Jianguo Wang |
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| Institution: | a State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, PR China
b Leibniz-Institut für Organische Katalyse an der Universität Rostock e.V. Buchbinderstrasse 5-6, 18055 Rostock, Germany |
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| Abstract: | Density functional theory was employed to investigate the formation and properties of the oxygen vacancies on the rutile TiO2(1 1 0) surface. It is found that the formation of the positively charged bridging-oxygen vacancy (BOV+, 4.2 eV) is the most favored one, followed by the positively charged in-plane-oxygen vacancy (POV+, 4.5 eV). In contrast, the formation of the neutral bridging-oxygen and in-plane-oxygen vacancies (BOV and POV), and their dication oxygen vacancies (BOV2+ and POV2+) needs much higher energies (7.9 and 8.3 vs. 8.1 and 8.6 eV), respectively. |
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| Keywords: | Titania Density functional theory Surface defect Oxygen vacancies |
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