Computational Approaches to Photoelectrode Design through Molecular Functionalization for Enhanced Photoelectrochemical Water Splitting

Keyphrases

• Computational Approach 100%
• Molecular Functionalization 100%
• Photoelectrochemical Water Splitting 100%
• Photoelectrode 100%
• Electrolyte Interface 28%
• Computational Investigation 14%
• Device Modeling 14%
• Molecular Dynamics Modeling 14%
• Catalytic Activity 14%
• Computational Modeling 14%
• Aqueous Electrolyte 14%
• Photoelectrochemical Cell 14%
• First-principles Density Functional Theory 14%
• Carbon-free 14%
• Organic Molecules 14%
• Model Simulation 14%
• Barrier Height 14%
• Molecular Devices 14%
• First-principles Molecular Dynamics 14%
• Predictive Insights 14%
• Semiconductor Photoelectrode 14%

Material Science

• Photoelectrochemical Water Splitting 100%
• Density 50%
• Catalyst Activity 50%
• Photoelectrochemical Cell 50%
• Device Modeling 50%