Basic ancillary ligands promote O-O bond formation in iridium-catalyzed water oxidation: A DFT study

Keyphrases

• Electrophilic 100%
• Water Oxidation 100%
• DFT Study 100%
• Iridium-catalyzed 100%
• Ancillary Ligand 100%
• O-O Bond Formation 100%
• Proton 66%
• Energy Barrier 66%
• Active Species 66%
• High Energy 33%
• Reaction Pathway 33%
• Ancillary 33%
• Catalytic System 33%
• Anionic Species 33%
• Nucleophilic Attack 33%
• Catalytic Activity 33%
• PH Effect 33%
• Water Oxidation Catalyst 33%
• Phenylpyridine 33%
• Low Energy Barrier 33%
• Ligand Scaffold 33%
• B3LYP 33%
• Water Transfer 33%
• Cationic Iridium(III) Complex 33%
• Oxo Complexes 33%
• B3LYP Level 33%
• Acid-base Mechanism 33%

Chemistry

• Density Functional Theory 100%
• Energy Barrier 100%
• Iridium 100%
• formation 100%
• Water Oxidation 100%
• Phenylpyridine 33%
• DFT-B3LYP Calculation 33%
• pH Effect 33%
• Alkalinity 33%
• Base 33%
• Catalyst Activity 33%