English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

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

MPS-Authors
/persons/resource/persons221389

Yoo,  Su-Hyun
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

/persons/resource/persons125433

Todorova,  Mira
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

/persons/resource/persons125293

Neugebauer,  Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

External Resource
No external resources are shared
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)

acs.jpcc.8b12015.pdf
(Supplementary material), 4MB

Citation

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.


Cite as: http://hdl.handle.net/21.11116/0000-0006-9013-1
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.