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  CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space

Alarcón Villaseca, S., Ormeci, A., Levchenko, S. V., Schlögl, R., Grin, Y., & Armbrüster, M. (2017). CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space. ChemPhysChem, 18(4), 334-337. doi:10.1002/cphc.201601162.

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 Creators:
Alarcón Villaseca, Sebastián1, 2, Author              
Ormeci, Alim1, Author
Levchenko, Sergey V.2, Author              
Schlögl, Robert3, Author              
Grin, Yuri1, Author
Armbrüster, Marc4, Author
Affiliations:
1Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              
2Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
3Inorganic Chemistry, Fritz Haber Institute, Max Planck Society, ou_24023              
4Technische Universität Chemnitz, Straße der Nationen 62, 09111 Chemnitz (Germany), ou_persistent22              

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 Abstract: The electron localizability indicator—an efficient quantum chemical tool for analysis of chemical bonding—is applied to unveil the chemical bonding behind the CO adsorption on the (̅1̅1̅1) surface of the highly selective semi-hydrogenation catalyst GaPd. Refining the commonly applied Blyholder model, the obtained results are in excellent agreement with previous experimental and theoretical findings. The clean GaPd(̅1̅1̅1) surface presents unshielded negatively charged Pd centers and positively charged Ga species partially shielded by dangling bonds. The CO molecule adsorbs on-top of the Pd centers perperdicular to the surface, while no CO-Ga interaction is observed. The chemical bonding analysis results in deep understanding, thus enabling a cost efficient route to innovative materials by reverse engineering.

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 Dates: 2016-10-242016-12-202017-01-092017-02-17
 Publication Status: Published in print
 Pages: 4
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/cphc.201601162
 Degree: -

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Title: ChemPhysChem
Source Genre: Journal
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Publ. Info: Weinheim, Germany : Wiley-VCH
Pages: 4 Volume / Issue: 18 (4) Sequence Number: - Start / End Page: 334 - 337 Identifier: ISSN: 1439-4235
CoNE: https://pure.mpg.de/cone/journals/resource/954925409790