Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2

• Published in: Journal of alloys and compounds Vol. 546; pp. 246 - 252
• Main Authors: Cheng, Zhijun, Liu, Tingyu, Yang, Chenxing, Gan, Haixiu, Chen, Jianyu, Zhang, Feiwu
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 05.01.2013; Elsevier
• Subjects: Ab initio atomic thermodynamics; Anatase; Annealing; Annealing treatment; Cold working, work hardening; annealing, quenching, tempering, recovery, and recrystallization; textures; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Constant-composition solid-solid phase transformations: polymorphic, massive, and order-disorder; Cross-disciplinary physics: materials science; rheology; Defect annealing; Electron states; Exact sciences and technology; Interstitials; Materials science; Methods of electronic structure calculations; Oxygen defects; Peroxides; Phase diagrams and microstructures developed by solidification and solid-solid phase transformations; Physics; Reduction; Solid surfaces and solid-solid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Thermodynamics; Titanium dioxide; Treatment of materials and its effects on microstructure and properties; Oxygen defects; Anatase; Annealing treatment; Ab initio atomic thermodynamics; Valence bands; Electronic properties; Annealing; Vacancies; Phase transformations; Interstitials; Molecular ions; Defects; Energy gap; Experimental result; Electronic structure; Adsorption; Thermodynamic analysis; Ab initio calculations; Titanium oxide

► Three typical oxygen defects under the different annealing conditions have been studied. ► The oxygen vacancy is easier to form at the surface than in the bulk. ► The adsorption of O2 whose orientation is parallel to the surface should be more favorable. ► The reduction reaction may firstly undert...