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First-Principles Description of Oxygen Self-Diffusion in Rutile TiO2: Assessment of Uncertainties due to Energy and Entropy Contributions

Properties related to transport such as self-diffusion coefficients are relevant to fuel cells, electrolysis cells, and chemical/gas sensors. Prediction of self-diffusion coefficients from first-principles involves precise determination of both enthalpy and entropy contributions for point defect formation an

Authors:   Heonjae Jeong; Edmund G Seebauer; Elif Ertekin
Journal:   Physical Chemistry Chemical Physics
DOI:   10.1039/C8CP02741B
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