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  Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support

Yoo, S.-H., Siemer, N., Todorova, M., Marx, D., & Neugebauer, J. (2019). Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support. The Journal of Physical Chemistry C, 123(9), 5495-5506. doi:10.1021/acs.jpcc.8b12015.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0006-9013-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0006-9B35-0
Genre: Journal Article

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acs.jpcc.8b12015.pdf (Supplementary material), 4MB
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 Creators:
Yoo, Su-Hyun1, Author              
Siemer, Niklas2, Author              
Todorova, Mira1, Author              
Marx, Dominik2, Author              
Neugebauer, Jörg1, Author              
Affiliations:
1Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
2Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany, ou_persistent22              

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Free keywords: Catalyst activity; Charge transfer; Chemical bonds; Density functional theory; Gold nanoparticles; Molecular dynamics; Nanocatalysts; Reaction kinetics; TiO2 nanoparticles; Titanium dioxide, Ab initio molecular dynamics simulation; Defects in semiconductors; Electron transfer; Electronic charges; Electronic polarization effect; Hybrid functionals; Oxidation reactions; Positive charges, Oxygen vacancies
 Abstract: Gold nanoparticles supported on reduced TiO 2 (110) surfaces are widely used as catalysts for oxidation reactions. Despite extensive studies, the role of oxygen vacancies in such systems remains elusive and is controversially discussed. Combining ab initio molecular dynamics simulations with methods originally developed to describe defects in semiconductor physics we study how the electronic charge originally located at the vacancy modifies the charge on the cluster. Despite differences resulting from the employed level of density functional theory (namely semilocal/GGA, GGA + U, and hybrid functionals), we consistently find that the Au clusters remain either neutral or acquire a positive charge. The intuitively expected electron transfer from the oxygen vacancy to the gold cluster can be safely ruled out. Analyzing these findings, we discuss the role of the oxygen vacancy in the bonding between Au clusters and support and the catalytic activity of the system. © 2019 American Chemical Society.

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Language(s): eng - English
 Dates: 2019-02-04
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jpcc.8b12015
 Degree: -

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Project name : This work is supported by the Cluster of Excellence RESOLV (EXC 2033) funded by the Deutsche Forschungsgemeinschaft.
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Funding organization : German Research Foundation (DFG) (EXC 2033)

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Title: The Journal of Physical Chemistry C
  Abbreviation : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: 12 Volume / Issue: 123 (9) Sequence Number: - Start / End Page: 5495 - 5506 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766