Free Energies of Catalytic Species Adsorbed to Pt(111) Surfaces under Liquid Solvent Calculated Using Classical and Quantum Approaches

Keyphrases

• Adsorbate 66%
• Aqueous Phase 16%
• Catalytic Performance 16%
• Catalytic Reaction 16%
• Chemical Bond 16%
• Classical Molecular Dynamics 16%
• Density Functional Theory 16%
• Energetic Contribution 33%
• Entropic Contribution 16%
• Explicit Solvation 16%
• Explicit Solvent 16%
• Free Energy 100%
• H2O Solvent 16%
• Heterogeneous Catalysis 16%
• Hydrogen Bonds (H-bonds) 16%
• Implicit Solvation 33%
• Liquid Phase 16%
• Liquid Solvents 100%
• Methanol 16%
• Multiscale Sampling 50%
• Negative Entropy 16%
• Overall Mobility 16%
• Pt(111) Surface 100%
• Quantum Approach 100%
• Sampling Approach 33%
• Solid-liquid Interface 16%
• Solvation Free Energy 16%
• Solvation Method 16%
• Solvent Molecules 33%
• Strong Hydrogen Bond 16%

Chemistry

• Catalytic Reaction 14%
• Chemical Bond 14%
• Density Functional Theory 14%
• Energetics 28%
• Free Energy 100%
• Heterogeneous Catalysis 14%
• Hydrogen Bonding 28%
• Liquid-Solid Interface 14%
• Methanol 14%
• Molecular Dynamics 14%
• Solvation 57%

Chemical Engineering

• Catalytic Reaction 14%
• Free Energy 100%
• Methanol 14%