Examination of oxygen vacancy formation in Mn-Doped CeO₂ (111) using DFT+U and the hybrid functional HSE06

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%