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Examination of oxygen vacancy formation in Mn-Doped CeO
2
(111) using DFT+U and the hybrid functional HSE06
Matthew D. Krcha,
Michael J. Janik
Chemical Engineering
Institute of Energy and the Environment (IEE)
Research output
:
Contribution to journal
›
Article
›
peer-review
66
Scopus citations
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Dive into the research topics of 'Examination of oxygen vacancy formation in Mn-Doped CeO
2
(111) using DFT+U and the hybrid functional HSE06'. Together they form a unique fingerprint.
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Keyphrases
Density Functional Theory
100%
Oxygen Vacancy Formation
100%
Theory U
100%
CeO2(111)
100%
Electronic Structure
66%
Oxygen Vacancy
66%
Fluorite
66%
Formation Energy
66%
Reducing Environment
33%
Calcination
33%
Mixed Oxides
33%
Catalytic Activity
33%
Functional Outcome
33%
Redox Reaction
33%
Oxidation State
33%
Mn-doped
33%
Adsorption Capacity
33%
Bulk Solids
33%
Mn2+
33%
Reduction Degree
33%
Sulfur Adsorption
33%
X-ray Absorption Near Edge Structure (XANES)
33%
Mn3+
33%
Oxidized Surface
33%
Mn4+
33%
Material Science
Density
100%
Oxygen Vacancy
100%
Cerium Oxide
100%
Oxide Compound
14%
Oxidation Reaction
14%
Redox Process
14%
Catalyst Activity
14%
X-Ray Absorption near Edge Structure
14%