Atomic interactions in the intermetallic catalyst GaPd

Chemical bonding in the highly selective hydrogenation catalyst GaPd is analysed by means of quantum chemical calculations employing the bonding analysis techniques in real space, in particular the quantum theory of atoms in molecules, the delocalisation indices and the electron localisability appro...

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Bibliographic Details
Published in:Molecular physics 2016-04, Vol.114 (7-8), p.1250-1259
Main Authors: Grin, Yu, Armbrüster, M., Baranov, A. I., Finzel, K., Kohout, M., Ormeci, A., Rosner, H., Wagner, F. R.
Format: Article
Language:English
Subjects:
Atomic interactions
Bonding
Catalysts
chemical bonding
Chemical bonds
delocalisation index
electron density
electron localisability indicator
Gallium compounds
Hydrogenation
Intermetallic compound
Intermetallic compounds
Mathematical analysis
Molecular physics
QTAIM
Three dimensional
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Summary:Chemical bonding in the highly selective hydrogenation catalyst GaPd is analysed by means of quantum chemical calculations employing the bonding analysis techniques in real space, in particular the quantum theory of atoms in molecules, the delocalisation indices and the electron localisability approach. A three-dimensional system of predominantly two-centre electron-deficient Ga-Pd interactions is revealed, being responsible for the high stability of the compound under hydrogenation conditions.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2015.1093664