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Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters
Ecole Polytech Fed Lausanne, Switzerland.
Chalmers Univ Technol, Sweden; Chalmers Univ Technol, Sweden.
Chalmers Univ Technol, Sweden; Chalmers Univ Technol, Sweden.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Natl Univ Sci and Technol MISIS, Russia.
2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 4, p. 2544-2548Article in journal (Refereed) Published
Abstract [en]

Density functional theory calculations have been used to investigate the adsorption of ethylene on Pd nanoclusters together with shifts in core-level binding energies of Pd atoms bonded to the adsorbate. The adsorption energy is found to correlate with the core-level shifts (CLS), which is consistent with the notion that the core-level binding energy is a measure of differences in cohesion. The correlation between adsorption energies and core-level shifts is found to be stronger than the correlation between adsorption energies and generalized coordination numbers, indicating that descriptors preferably should account for electronic effects explicitly. The advantages of CLS as a descriptor for the screening of adsorption properties is discussed.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 123, no 4, p. 2544-2548
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-154685DOI: 10.1021/acs.jpcc.8b10465ISI: 000457816600055OAI: oai:DiVA.org:liu-154685DiVA, id: diva2:1292651
Note

Funding Agencies|Knut and Alice Wallenberg Foundation [2012.0083]; Strong Field Physics and New States of Matter 2014-2019 (COTXS); Ministry of Education and Science of the Russian Federation [K2-2019-001, 211]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]; Knut and Alice Wallenberg Foundation through the project Atomistic design of catalysts [2015.0058]

Available from: 2019-02-28 Created: 2019-02-28 Last updated: 2019-07-31

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The full text will be freely available from 2019-12-24 10:57
Available from 2019-12-24 10:57

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  • apa
  • harvard1
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  • vancouver
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  • Other style
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Language
  • de-DE
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