Revealing Substituent Effects in CO to CH₃OH Conversion on a Cobalt Phthalocyanine Catalyst Using DFT Method

Keyphrases

• Density Functional Theory 100%
• Methanol 100%
• Substituent Effect 100%
• Cobalt Phthalocyanine 100%
• Phthalocyanine Catalysts 100%
• CO2 Reduction Reaction (CO2RR) 60%
• Density Functional Calculations 20%
• Electron-withdrawing Group 20%
• Efficient Electrocatalyst 20%
• Reduction Reaction 20%
• Chemical Compounds 20%
• Carbon Neutrality 20%
• Rate-determining Step 20%
• Detailed Mechanism 20%
• One-carbon 20%
• Product Selectivity 20%
• Valuable Products 20%
• Macrocyclic Ligands 20%
• Electron-donating Groups 20%
• Useful Chemicals 20%
• Carbon Dioxide (CO2) Reduction 20%
• Carbon Monoxide Reduction 20%
• Phthalocyanine Ligand 20%

Chemistry

• Methanol 100%
• Cobalt 100%
• Substituent Effect 100%
• Carbon Monoxide 100%
• Phthalocyanine 100%
• CO2 Reduction Reaction 40%
• formation 20%
• Electrocatalyst 20%
• Carbon Dioxide 20%
• Rate-Determining Step 20%
• Macrocycle 20%
• Carbon Neutrality 20%

Chemical Engineering

• Methanol 100%
• Carbon Dioxide Reduction 40%
• Carbon Dioxide 20%
• Carbon Neutrality 20%