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  First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts

Oberhofer, H., & Reuter, K. (2013). First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts. The Journal of Chemical Physics, 139(4): 044710. doi:10.1063/1.4816484.

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1.4816484.pdf (Publisher version), 667KB
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 Creators:
Oberhofer, Harald, Author
Reuter, Karsten1, Author           
Affiliations:
1Chair for Theoretical Chemistry, Catalysis Research Center, Technische Universität München, ou_persistent22              

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 Abstract: We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy necessary to thermodynamically drive the reaction is employed as descriptor for the screening process. Using this protocol and hybrid-level density-functional theory, we show that water oxidation on bare TiO2 surfaces is thermodynamically more complex than previously thought. This motivates a screening for suitable co-catalysts for this half-reaction, which we carry out for Au particles down to the non-scalable size regime. We find that almost all small Au clusters studied are better suited for water photo-oxidation than an extended Au(111) surface or bare TiO2 facets.

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Language(s): eng - English
 Dates: 2013-06-132013-07-092013-07-292013-07
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4816484
 Degree: -

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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: 5 Volume / Issue: 139 (4) Sequence Number: 044710 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226