Mechanism of CO₂ hydrogenation over Cu/ZrO₂(2̄ 12) interface from first-principles kinetics Monte Carlo simulations

Physics & Astronomy

• hydrogenation 87%
• methyl alcohol 81%
• kinetics 47%
• selectivity 37%
• simulation 30%
• formates 27%
• catalysis 22%
• catalysts 18%
• free energy 16%
• density functional theory 15%
• activation energy 14%
• products 12%
• composite materials 12%
• shift 11%
• oxygen 11%
• water 11%
• profiles 10%
• gases 10%

Engineering & Materials Science

• Hydrogenation 100%
• Methanol 80%
• Density functional theory 29%
• Water gas shift 26%
• Catalysis 26%
• Free energy 23%
• Activation energy 20%
• Catalysts 16%
• Oxygen 16%
• Composite materials 11%
• Temperature 7%

Chemical Compounds

• Monte Carlo Method 84%
• Hydrogenation 58%
• Methanol 48%
• Turnover Frequency 21%
• Formate 20%
• Gibbs Free Energy 14%
• Reaction Activation Energy 13%
• Catalysis 12%
• Simulation 12%
• Density Functional Theory 12%
• Composite Material 9%
• Catalyst 8%