Computational model of photocatalytic water splitting

Andrzej L. Sobolewski; Wolfgang Domcke

doi:10.1021/jp803814x

Computational model of photocatalytic water splitting

Andrzej L. Sobolewski
, Wolfgang Domcke

Chair of Theoretical Chemistry

Institute of Physics of the Polish Academy of Sciences

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

Abstract

The photochemistry of a supramolecular system consisting of a (truncated) chlorophyll, benzoquinone and water has been explored with ab initio computational methods. It is shown that this photosynthetic model system can split a water molecule upon the absorption of a visible photon via an electron-driven proton-transfer process. It is suggested that the coupled transfer of an electron and a proton in hydrogen-bonded systems is mechanistically superior to electronic charge separation in covalently bonded donor-bridge-acceptor systems.

Original language	English
Pages (from-to)	7311-7313
Number of pages	3
Journal	Journal of Physical Chemistry A
Volume	112
Issue number	32
DOIs	https://doi.org/10.1021/jp803814x
State	Published - 14 Aug 2008

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title = "Computational model of photocatalytic water splitting",

abstract = "The photochemistry of a supramolecular system consisting of a (truncated) chlorophyll, benzoquinone and water has been explored with ab initio computational methods. It is shown that this photosynthetic model system can split a water molecule upon the absorption of a visible photon via an electron-driven proton-transfer process. It is suggested that the coupled transfer of an electron and a proton in hydrogen-bonded systems is mechanistically superior to electronic charge separation in covalently bonded donor-bridge-acceptor systems.",

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AU - Domcke, Wolfgang

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AB - The photochemistry of a supramolecular system consisting of a (truncated) chlorophyll, benzoquinone and water has been explored with ab initio computational methods. It is shown that this photosynthetic model system can split a water molecule upon the absorption of a visible photon via an electron-driven proton-transfer process. It is suggested that the coupled transfer of an electron and a proton in hydrogen-bonded systems is mechanistically superior to electronic charge separation in covalently bonded donor-bridge-acceptor systems.

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U2 - 10.1021/jp803814x

DO - 10.1021/jp803814x

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 32

ER -

Computational model of photocatalytic water splitting

Abstract

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