ArticleThe journal of physical chemistry letters2019
Proton Acceptor near the Active Site Lowers Dramatically the O-O Bond Formation Energy Barrier in Photocatalytic Water Splitting.
Article in The journal of physical chemistry letters, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- A local polarization strategy for efficient sacrificial-free hydrogen peroxide photoproduction.Chemical science · 2026Article
- DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSeiScience · 2025Article
- Construction of Ag-TiOMicromachines · 2023Article
- Water-Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT-MD and Metadynamics Simulations.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN-xTB and density functional theory.Journal of computational chemistry · 2021Article
- Two-Channel Model for Electron Transfer in a Dye-Catalyst-Dye Supramolecular Complex for Photocatalytic Water Splitting.ChemSusChem · 2021Article
- Do multinuclear 3d metal catalysts achieve O-O bond formation via radical coupling or via water nucleophilic attack? WNA leads the way in [CoChem catalysis · 2021Article
- Tuning the Proton-Coupled Electron-Transfer Rate by Ligand Modification in Catalyst-Dye Supramolecular Complexes for Photocatalytic Water Splitting.ChemSusChem · 2021Article
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3 authors.
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Abstract
The O-O bond formation process via water nucleophilic attack represents a thermodynamic and kinetic bottleneck in photocatalytic water oxidation because of the considerably high activation free energy barrier. It is therefore of fundamental significance and yet challenging to find strategies to facilitate this reaction. The microscopic details of the photocatalytic water oxidation step involving the O-O bond formation in a catalyst-dye supramolecular complex are here elucidated by density functional theory-based Car-Parrinello molecular dynamics simulations in the presence of an extra proton acceptor. Introducing a proton acceptor group (OH
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