Adsorption, Dissociation, and Spillover of Hydrogen over Au/TiO₂ Catalysts: The Effects of Cluster Size and Metal-Support Interaction from DFT

Keyphrases

• Adsorption 100%
• Density Functional Theory 100%
• Dissociation 100%
• Cluster Size 100%
• Metal-support Interaction 100%
• H2 Dissociation 100%
• H2 Activation 75%
• Au Nanoparticles (AuNPs) 50%
• H2 Molecule 50%
• Anatase TiO2 50%
• O Vacancy 50%
• (001) Surface 50%
• Cluster Molecules 50%
• Au Clusters 50%
• Adsorption Stability 50%
• H2 Adsorption 50%
• Catalytic Activity 25%
• Transition State 25%
• Vacancy Defects 25%
• Energy Barrier 25%
• Dissociation Mechanism 25%
• Interaction Games 25%
• H2O Molecule 25%
• Vacancy Formation 25%
• TiO2 Surface 25%
• Au-TiO2 25%
• Periodic Density Functional Theory Calculations 25%
• Adsorption Activation 25%
• {001} Facets 25%
• Low-coordinate 25%
• Au Atom 25%

Chemistry

• Titanium Dioxide 100%
• Density Functional Theory 100%
• Hydrogen 100%
• Catalyst 100%
• Nanoparticle 28%
• Transition State 14%
• Energy Barrier 14%
• Crystal Vacancy 14%
• Catalyst Activity 14%
• formation 14%

Chemical Engineering

• Titanium Dioxide 100%
• Metal-Support Interaction 100%
• Hydrogen 100%
• Nanoparticle 28%