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

Alarcón Villaseca, S., Ormeci, A., Levchenko, S. V., Schögl, 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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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-6922-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-6926-F
Genre: Journal Article
Alternative Title : ChemPhysChem

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 Creators:
Alarcón Villaseca, Sebastián1, Author              
Ormeci, Alim1, Author              
Levchenko, Sergey V.2, Author
Schögl, Robert2, Author
Grin, Yuri3, Author              
Armbrüster, Marc2, Author
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2External Organizations, ou_persistent22              
3Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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Free keywords: adsorption, charge transfer, CO, electron localizability indicator, PdGa
 Abstract: 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 ( ) 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( ) 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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Language(s): eng - English
 Dates: 2017-01-092017-01-09
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Degree: -

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Title: ChemPhysChem
  Alternative Title : ChemPhysChem
Source Genre: Journal
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Publ. Info: Wiley-Blackwell
Pages: - Volume / Issue: 18 (4) Sequence Number: - Start / End Page: 334 - 337 Identifier: ISBN: 1439-4235