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

QR Code

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

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 a...

Full description

Bibliographic Details
Main Authors:	Cheng, Z., Liu, T., Yang, C., Gan, H., Chen, J., Zhang, Feiwu
Format:	Journal Article
Published:	Elsevier B.V. 2013
Subjects:	Ab initio atomic thermodynamics Oxygen defects Anatase Annealing treatment
Online Access:	http://hdl.handle.net/20.500.11937/45335

Similar Items

Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation
by: Cheng, Z., et al.
Published: (2012)

The SIESTA method for ab initio order-N materials simulation
by: Gale, Julian, et al.
Published: (2002)

Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom
by: Zhao, H., et al.
Published: (2010)

Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury
by: Zhao, Haitao, et al.
Published: (2018)

Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000 K] temperature and [0, 30 GPa] pressures ranges, at the hybrid HF/DFT theoretical level
by: Prencipe, M., et al.
Published: (2014)

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine
by: Valenzano, L., et al.
Published: (2009)

Investigating the impact of anatase on the dissolution of boehmite
by: Ireland, Myra, et al.
Published: (2014)

DichroCalc: improvements in computing protein circular dichroism spectroscopy in the near-ultraviolet
by: Jasim, Sarah B., et al.
Published: (2017)

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
by: Dovesi, R., et al.
Published: (2011)

The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities
by: Maschio, L., et al.
Published: (2014)

Electron scattering from molecular hydrogen in a spheroidal convergent close-coupling formalism
by: Savage, Jeremy, et al.
Published: (2014)

Mechanisms of Al3+ incorporation in MgSiO3 post-perovskite at high pressures
by: Zhang, Feiwu, et al.
Published: (2006)

Computer simulation of defects and oxygen transport in yttria-stabilized zirconia
by: Devanathan, R., et al.
Published: (2006)

The interstellar gas-phase formation of CO2 - Assisted or not by water molecules?
by: Rohl, Andrew, et al.
Published: (2006)

Facilitating Oxygen Redox on Manganese Oxide Nanosheets by Tuning Active Species and Oxygen Defects for Zinc-Air Batteries
by: Zhong, Yijun, et al.
Published: (2020)

Fe atoms anchored on defective nitrogen doped hollow carbon spheres as efficient electrocatalysts for oxygen reduction reaction
by: Su, P., et al.
Published: (2021)

Simulating the binding of key organic functional groups to aqueous calcium carbonate species
by: Schuitemaker, Alicia, et al.
Published: (2021)

Learning by teaching: developing transferable skills
by: Stollhans, Sascha
Published: (2016)

The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations
by: Demichelis, Raffaella, et al.
Published: (2012)

Energy densities: a systematic approach to correlation in density functional theory
by: Irons, Tom J.P.
Published: (2019)

Design and Validation of CMOS Atom Chips for Electronics and Sensor Integration in Cold Atom Devices
by: New, Joshua
Published: (2025)

Editorial: Estimation of the Thermodynamics of Ionic Materials
by: Glasser, Leslie
Published: (2013)

EMH 211 THERMODYNAMICS (DEC 2015)
by: PPKM, Pusat Pengajian Kejuruteraan Mekanikal

Towards an atomic Sagnac interferometer with full dynamical control of atoms in ring waveguides
by: Gentile, Fabio
Published: (2019)

The prevalence and survival of children with congenital septal defects in the UK using CPRD
by: Onuwe, Toluwalope Yetunde
Published: (2022)

IEK 107 - THERMODYNAMICS APRIL-MAY 06.
by: PPTI, Pusat Pengajian Teknologi Industri
Published: (2006)

EMH 332 APPLIED THERMODYNAMICS (DEC 2015)
by: PPKM, Pusat Pengajian Kejuruteraan Mekanikal

EMH 341 – Applied Thermodynamics (Termodinamik Gunaan)
by: PPKM, Pusat Pengajian Kejuruteraan Mekanikal
Published: (2024)

EMH 332-3 - APPLIED THERMODYNAMICS NOV 10
by: PPKM, Pusat Pengajian Kejuruteraan Mekanikal
Published: (2010)

EBB 236/3 MATERIALS THERMODYNAMICS (JAN 2016)
by: PPKBSM, Pusat Pengajian Kejuruteraan Bahan dan Sumber Mineral
Published: (2016)

Analysis of shape and location effects of closely spaced metal loss defects in pressurised pipes
by: Al Owaisi, S.S., et al.
Published: (2016)

Additive single atom values for thermodynamics I: Volumes, entropies, heat capacities of ionic solids
by: Glasser, Leslie
Published: (2022)

EMH 311(3) - APPLIED THERMODYNAMICS OKT-NOV 07.
by: PPKM, Pusat Pengajian Kejuruteraan Mekanikal
Published: (2007)

Suspension high velocity oxy-fuel spraying of a rutile TiO 2 feedstock: microstructure, phase evolution and photocatalytic behaviour
by: Bai, M., et al.
Published: (2017)

Cardiac birth defects caused by lifestyle and their potential prevention by nutritional molecules
by: Memon, Samreen
Published: (2010)

Thomsen's parameters from p-wave measurements in a spherical sample
by: Bona, Andrej, et al.
Published: (2010)

Defect study during defect liability period / Mohd Asrul Hassin
by: Hassin, Mohd Asrul
Published: (2010)

Preliminary assessment of the feasibility of using AB words to assess candidacy in adults
by: Vickers, Deborah A., et al.
Published: (2016)

A dialogue between quantum information and thermodynamics
by: Morris, Benjamin
Published: (2021)

Engineering the interactions and dynamics of ultracold atom gases
by: Zhou, Yijia
Published: (2021)

Cannot write session to /tmp/vufind_sessions/sess_7rdl50ta55fc7n7lff0m4u51ko