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

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Alarcón Villaseca,  Sebastián
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Ormeci,  Alim
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin,  Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

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.


Cite as: http://hdl.handle.net/21.11116/0000-0001-6922-3
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.