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Water-oxidation mechanism of cobalt phosphate co-catalyst in artificial photosynthesis : a theoretical study

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Phys. Chem. Chem. Phys. 24-7_4674-4682.pdf3.6 MBPDFView/Open
Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/88184

Title: Water-oxidation mechanism of cobalt phosphate co-catalyst in artificial photosynthesis : a theoretical study
Authors: Tsuneda, Takao Browse this author →KAKEN DB
Ten-no, Seiichiro L. Browse this author
Issue Date: 2-Feb-2022
Publisher: Royal Society of Chemistry
Journal Title: Physical chemistry chemical physics
Volume: 24
Issue: 7
Start Page: 4674
End Page: 4682
Publisher DOI: 10.1039/d1cp05816a
Abstract: The initial water-oxidation reaction mechanism of the hydrated cobalt phosphate (CoPi) co-catalyst, which is consistent with conventional experimental findings, is investigated for O-O bond and OOH formation in this study. Theoretical calculations of hydrated CoPi cluster models, which are validated by vibrational spectrum calculations, elucidate the roles of phosphate as a source of oxygen and deliverer of protons, both of which result in the spontaneous formation of an O-O bond after the release of two electrons and two protons. The calculations also show that OOH formation proceeds subsequently depending on the spin electronic states of the hydrated CoPi surface, and O-2 formation then spontaneously progresses after the release of two electrons and two protons. By theoretically tracing these processes, the initial water-oxidation reaction mechanism of the hydrated CoPi co-catalyst is proposed.
Type: article (author version)
URI: http://hdl.handle.net/2115/88184
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 常田 貴夫

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