Activating the fes (001) surface for co2 adsorption and reduction through the formation of sulfur vacancies: A dft‐d3 study

Keyphrases

• Adsorption 100%
• (001) Surface 100%
• Sulfur Vacancy 100%
• CO2 Molecule 75%
• Adsorption Energy 50%
• Fe Sites 50%
• CO2 Activation 50%
• CO2 Reduction 50%
• Active Sites 25%
• Density Functional Theory 25%
• CO2 Adsorption 25%
• H2 Molecule 25%
• Highly Active 25%
• Surface Defects 25%
• Heterogeneous Catalysis 25%
• Catalytic Performance 25%
• Fe Ions 25%
• C-O Bond 25%
• H2O Molecule 25%
• Activation Reaction 25%
• Activation Energy Barrier 25%
• Outcompete 25%
• Reaction Energy Barrier 25%
• Reduction Reaction 25%
• Active Edge 25%
• Catalytic Applications 25%
• Shift Reaction 25%
• CO2 Hydrogenation Reaction 25%

Chemistry

• Carbon Dioxide 100%
• formation 100%
• Adsorption Energy 28%
• Reaction Activation Energy 14%
• Energy Barrier 14%
• Vibrational Frequency 14%
• Iron Ion 14%
• Hydrogenation 14%
• Chemical Activation 14%
• Sulfide 14%
• Reduction 14%
• Density Functional Theory 14%