The structural and electronic properties of TiO2 polymorphs towards water splitting reaction

Author(s)

Morais, Leonardo H. ^[1] ; Pereira, Eder A. ^[2] ; Montanhera, Maykon A. ^[2] ; Batista, Cinthia S. C. ^[1] ; Terezo, Ailton J. ^[1] ; de Souza, Gabriel L. C. ^[1] ; Spada, Edna R. ^[3] ; de Paula, Fernando R. ^[2] ; Freitas, Renato G. ^[1]

Affiliation

^[1] Univ Fed Mato Grosso, LCM, Dept Quim, Cuiaba, MT - Brazil

^[2] Univ Estadual Paulista, Fac Engn, Ilha Solteira, SP - Brazil

^[3] Univ Sao Paulo, Inst Fis Sao Carlos, Sao Carlos, SP - Brazil

• Document type: Journal article
• Source: JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS; v. 29, n. 21, p. 18282-18289, NOV 2018.
• Web of Science Citations: 0

Abstract

Experimental and theoretical techniques are commonly utilized to characterization of materials. In this work, TiO2 nanoparticles (TiO2NP) from anatase and rutile were analyzed by X-ray diffraction (XRD), that was used to follow the structural evolution of the amorphous precipitate, and microstructure analysis was realized with Rietveld refinement. By Rietveld refinements, the crystallographic image file are generated for each sample to be able to perform simulations of the material structure. In addition, density functional theory was used to analyze electronic structures, several adsorptions of the H2O molecule onto TiO2 were performed, using -H was displaced in steps 0.01 angstrom and calculation/optimization energies were obtained up to cleavage H-O-H and O-H formation, taking into account photocatalytic mode of electron density distribution isosurfaces. (AU)

• FAPESP's process: 08/57706-4 - National Institute of Science and Technology on Organic Electronics (INEO)
• Grantee: Roberto Mendonça Faria
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 11/11065-0 - Hybrid solar cells: architecture-based photonic and plasmonic effects
• Grantee: Edna Regina Spada
• Support Opportunities: Scholarships in Brazil - Post-Doctoral