This work was supported by the Academy of Finland. Computer resources were provided by the University of Jyväskylä Nanoscience Center and CSC—the Finnish IT Center for Science. We thank Prof. N. Lopez and Dr. L. Lehtovaara for useful discussions.
The Redox Chemistry of Gold with High-Valence Doped Calcium Oxide†
Article first published online: 12 DEC 2012
Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Angewandte Chemie International Edition
Volume 52, Issue 5, pages 1424–1427, January 28, 2013
How to Cite
Andersin, J., Nevalaita, J., Honkala, K. and Häkkinen, H. (2013), The Redox Chemistry of Gold with High-Valence Doped Calcium Oxide . Angew. Chem. Int. Ed., 52: 1424–1427. doi: 10.1002/anie.201208443
- Issue published online: 23 JAN 2013
- Article first published online: 12 DEC 2012
- Manuscript Received: 19 OCT 2012
- Academy of Finland
- cluster morphology;
- density functional calculations;
- redox chemistry
Red ox power! DFT calculations have been used to analyze the adsorption energy of gold on high-valent doped CaO in terms of iono-covalent, redox, and Coulomb contributions (see picture). Surprisingly, the dominant energy contribution originates from redox processes between the dopant and the adsorbate Au, not from the Coulomb interaction of charged species as currently presumed.