Mechanism and activity of CO oxidation on (001) and (110) surfaces of spinel Co₃O₄, NiCo₂O₄ and NiFe₂O₄: A DFT + U study

Engineering & Materials Science

• Density functional theory 100%
• Oxidation 59%
• Adsorption 27%
• Oxygen 15%
• Oxygen vacancies 14%
• Surface reactions 13%
• Atoms 9%
• Molecules 9%
• Thermodynamics 8%
• Water 5%
• Temperature 3%

Physics & Astronomy

• spinel 65%
• density functional theory 51%
• oxidation 49%
• adsorption 21%
• oxygen 11%
• oxygen atoms 9%
• surface reactions 9%
• thermodynamics 6%
• kinetics 5%
• water 5%
• molecules 5%

Chemical Compounds

• Density Functional Theory 41%
• Oxidation Reaction 30%
• Surface 21%
• Adsorption 14%
• Surface Reaction 9%
• Oxygen Atom 7%
• Thermodynamics 5%
• Environment 5%
• Dioxygen 4%
• Molecule 3%