Reaction modelling of hydrogen evolution on nickel phosphide catalysts: density functional investigation

Keyphrases

• Density Functional 100%
• Hydrogen Evolution 100%
• Reaction Modeling 100%
• Hydrogen Evolution Reaction 100%
• Tafel Plot 100%
• Functional Investigation 100%
• Volmer 100%
• Nickel Phosphide Catalyst 100%
• Activation Energy 66%
• Reaction Energy 66%
• Surface Termination 66%
• Volmer-Heyrovsky 66%
• Solvation Effect 66%
• Potential of Zero Charge 66%
• Ni2P 66%
• Reconstructed Surface 66%
• Density Functional Theory 33%
• Gas Phase 33%
• H2 Production 33%
• Surface Reconstruction 33%
• Water Cluster 33%
• Explicit Water 33%
• Catalyst Design 33%
• Catalytic Performance 33%
• Hydrogen Coverage 33%
• Volmer Step 33%
• Ni Active Sites 33%
• Reconstruction Effect 33%
• Nickel Atom 33%
• Hydrogen Adsorption Free Energy 33%
• Saturated Hydrogen 33%
• Nickel Phosphide 33%
• Bell-Evans-Polanyi Relationship 33%

Chemical Engineering

• Catalytic Reaction 100%
• Free Energy 100%
• H2 Production 100%

Chemistry

• Hydrogen 100%
• Solvation 33%
• Density Functional Theory 16%
• Reaction Activation Energy 16%
• Catalytic Reaction 16%
• Reaction Step 16%
• Catalyst Design 16%
• Free Energy 16%
• Nickel Atom 16%
• Surface Reconstruction 16%