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Correlation between...
Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters
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- Tal, Alexey A. (författare)
- Ecole Polytechnique Federale de Lausanne (EPFL),Swiss Federal Institute of Technology in Lausanne (EPFL),Ecole Polytech Fed Lausanne, Switzerland
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- Posada Borbon, Alvaro, 1990 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology,Chalmers Univ Technol, Sweden; Chalmers Univ Technol, Sweden
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- Grönbeck, Henrik, 1966 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology,Chalmers Univ Technol, Sweden; Chalmers Univ Technol, Sweden
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- Abrikosov, Igor (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Natl Univ Sci and Technol MISIS, Russia
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(creator_code:org_t)
- 2018-12-24
- 2019
- Engelska.
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Ingår i: Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 123:4, s. 2544-2548
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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