Activation and dissociation of CO₂ on the (001), (011), and (111) surfaces of mackinawite (FeS): A dispersion-corrected DFT study

Keyphrases

• Dissociation 100%
• (111) Surface 100%
• DFT Study 100%
• Mackinawite 100%
• Dispersion-corrected DFT 100%
• CO2 Molecule 40%
• CO2 Dissociation 40%
• Low Index 20%
• Adsorption 20%
• Density Functional Calculations 20%
• Adsorption Sites 20%
• Liquid Fuel 20%
• Catalytic Activity 20%
• Negatively Charged 20%
• CO2 Adsorption 20%
• Charge Transfer 20%
• Organic Molecules 20%
• Structural Transformation 20%
• (001) Surface 20%
• Large Activation Energy 20%
• Carbon Dioxide CO2 20%
• DFT-D2 20%
• Activation Energy Barrier 20%
• Theories of Life 20%
• CO2 Reduction Reaction (CO2RR) 20%
• Origin of Life 20%
• Dispersion Interaction 20%
• Fe Sites 20%
• Carbon Dioxide Reduction 20%
• Fe Species 20%
• Adsorption Configuration 20%
• Adsorbed State 20%
• Carbon Dioxide Conversion 20%
• Commodity Chemicals 20%
• Long-range Dispersion 20%
• Adsorption Activation 20%
• Vibrational Frequency Analysis 20%
• CO2 Activation 20%
• Iron Sulfide Minerals 20%

Chemistry

• Density Functional Theory 100%
• Organic Molecule 10%
• Reaction Activation Energy 10%
• Energy Barrier 10%
• Vibrational Frequency 10%
• Carbon Dioxide Reduction 10%
• Sulfide Mineral 10%
• Chlordiazepoxide 10%
• Iron Sulfide 10%

Material Science

• Carbon Dioxide 100%
• Density 9%
• Activation Energy 9%
• Liquid Fuels 9%
• Catalyst Activity 9%