CO₂ activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study

Keyphrases

• (110) Facet 33%
• (110) Surface 33%
• (111) Facet 66%
• (111) Surface 66%
• Activation Energy 33%
• Activation Energy Barrier 33%
• Adsorption Energy 66%
• Adsorption State 33%
• Close-packed 66%
• CO2 Activation 100%
• CO2 Desorption 33%
• CO2 Dissociation 100%
• CO2 Molecule 33%
• Covering Surface 33%
• Density Functional Calculations 33%
• DFT Study 100%
• Dissociation 66%
• Dissociation Barrier 33%
• Dissociative Adsorption 33%
• Fe Surface 33%
• Fe(100) 33%
• Fe(110) Surface 33%
• Iron Metal 100%
• Iron Surface 33%
• Mechanistic Studies 33%
• Miller Indices 100%
• Molecular Adsorption 33%
• Nickel-doped 33%
• Spin-polarized Density Functional Theory 33%
• Surface Work Function 100%
• Thermodynamic Energy 33%
• Weak Binding 33%

Chemistry

• Adsorption Energy 25%
• Carbon Dioxide 100%
• Density Functional Theory 100%
• Density Functional Theory 12%
• Desorption 12%
• Dissociative Adsorption 12%
• Energy Barrier 12%
• Mechanistic Study 12%
• Molecular Adsorption 12%
• Monolayers 12%
• Reaction Activation Energy 25%
• Work Function 37%

Material Science

• Activation Energy 18%
• Carbon Dioxide 100%
• Density 9%
• Desorption 9%
• Molecular Adsorption 9%
• Monolayers 9%
• Surface (Surface Science) 100%