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Atomic interactions in the intermetallic catalyst GaPd

MPS-Authors
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Grin,  Yu.
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Armbrüster,  M.
Marc Armbrüster, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Baranov,  A. I.
Alexey Baranov, Max Planck Fellow, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Finzel,  K.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Kohout,  M.
Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Ormeci,  A.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Rosner,  H.
Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Wagner,  F. R.
Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Grin, Y., Armbrüster, M., Baranov, A. I., Finzel, K., Kohout, M., Ormeci, A., et al. (2016). Atomic interactions in the intermetallic catalyst GaPd. Molecular Physics, 114(7-8), 1250-1259. doi:10.1080/00268976.2015.1093664.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002A-2F83-1
Abstract
ABSTRACTChemical 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.