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  Atomic interactions in the intermetallic catalyst GaPd

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-2F83-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-08E3-6
Genre: Journal Article

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 Creators:
Grin, Yu.1, Author              
Armbrüster, M.2, Author              
Baranov, A. I.3, Author              
Finzel, K.3, Author              
Kohout, M.4, Author              
Ormeci, A.3, Author              
Rosner, H.5, Author              
Wagner, F. R.6, Author              
Affiliations:
1Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              
2Marc Armbrüster, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863414              
3Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
4Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863417              
5Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863462              
6Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863409              

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 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.

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Language(s): eng - English
 Dates: 2016-03-162016-03-16
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1080/00268976.2015.1093664
 Degree: -

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Title: Molecular Physics
  Other : Mol. Phys.
Source Genre: Journal
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Publ. Info: London : Taylor & Francis
Pages: - Volume / Issue: 114 (7-8) Sequence Number: - Start / End Page: 1250 - 1259 Identifier: ISSN: 0026-8976
CoNE: /journals/resource/954925264211