First-principles description of oxygen self-diffusion in rutile TiO2: assessment of uncertainties due to enthalpy and entropy contributions-Reference-Cited by-同舟云学术

First-principles description of oxygen self-diffusion in rutile TiO2: assessment of uncertainties due to enthalpy and entropy contributions

Published:2018 Issue:25 Volume:20 Page:17448-17457
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Jeong Heonjae¹²³⁴^ORCID,Seebauer Edmund G.⁵²³⁴^ORCID,Ertekin Elif¹²³⁴^ORCID

Affiliation:

1. Department of Mechanical Science and Engineering

2. University of Illinois at Urbana-Champaign

3. Urbana

4. USA

5. Department of Chemical and Biomolecular Engineering

Abstract

First-principles estimates of defect entropy, in addition to energy, improve the quality of computed tracer self-diffusion coefficients in comparison to experiment.

Funder

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP02741B

Reference85 articles.

1. Surface-assisted defect engineering of point defects in ZnO

2. Surface-based manipulation of point defects in rutile TiO2

3. Control of Defect Concentrations within a Semiconductor through Adsorption

4. First-principles calculations for point defects in solids

5. Thermal stability and the role of oxygen vacancy defects in strong metal support interaction — Pt on Nb-doped TiO2(100)

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