CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space
Sebastián Alarcón Villaseca
1, 2
,
Alim Ormeci
1
,
Sergey V. Levchenko
2
,
Robert Schlögl
2
,
Yuri Grin
1
,
Publication type: Journal Article
Publication date: 2017-01-09
scimago Q2
wos Q3
SJR: 0.553
CiteScore: 3.6
Impact factor: 2.2
ISSN: 14394235, 14397641
PubMed ID:
27996197
Physical and Theoretical Chemistry
Atomic and Molecular Physics, and Optics
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 (1‾ 1‾ 1‾ ) 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(1‾ 1‾ 1‾ ) 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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Total citations:
16
Citations from 2024:
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(18.75%)
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GOST
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Villaseca S. A. et al. CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space // ChemPhysChem. 2017. Vol. 18. No. 4. pp. 334-337.
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Villaseca S. A., Ormeci A., Levchenko S. V., Schlögl R., Grin Y., Armbrüster M. CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space // ChemPhysChem. 2017. Vol. 18. No. 4. pp. 334-337.
Cite this
RIS
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TY - JOUR
DO - 10.1002/cphc.201601162
UR - https://doi.org/10.1002/cphc.201601162
TI - CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space
T2 - ChemPhysChem
AU - Villaseca, Sebastián Alarcón
AU - Ormeci, Alim
AU - Levchenko, Sergey V.
AU - Schlögl, Robert
AU - Grin, Yuri
AU - Armbrüster, Marc
PY - 2017
DA - 2017/01/09
PB - Wiley
SP - 334-337
IS - 4
VL - 18
PMID - 27996197
SN - 1439-4235
SN - 1439-7641
ER -
Cite this
BibTex (up to 50 authors)
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@article{2017_Villaseca,
author = {Sebastián Alarcón Villaseca and Alim Ormeci and Sergey V. Levchenko and Robert Schlögl and Yuri Grin and Marc Armbrüster},
title = {CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space},
journal = {ChemPhysChem},
year = {2017},
volume = {18},
publisher = {Wiley},
month = {jan},
url = {https://doi.org/10.1002/cphc.201601162},
number = {4},
pages = {334--337},
doi = {10.1002/cphc.201601162}
}
Cite this
MLA
Copy
Villaseca, Sebastián Alarcón, et al. “CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space.” ChemPhysChem, vol. 18, no. 4, Jan. 2017, pp. 334-337. https://doi.org/10.1002/cphc.201601162.