Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models

Chemistry

• Density Functional Theory 100%
• Energetics 100%
• Statistical Thermodynamics 100%
• Adsorption of Organics 100%
• Free Energy of Adsorption 100%
• Free Energy 100%
• Dielectric Material 50%
• Solvation 50%
• Metal Interface 50%
• Cyclohexanol 50%
• Electron Density 50%
• Aromatic Compound 50%
• Furfural 50%
• Molecular dynamics simulation 50%
• Density Functional Theory 50%

Material Science

• Surface (Surface Science) 100%
• Adsorption of Organics 100%
• Carrier Concentration 50%
• Adsorbate 50%
• Solvation 50%
• Metal Interface 50%
• Dielectric Material 50%

Chemical Engineering

• Free Energy 100%
• Aromatic Compound 25%
• Furfural 25%