Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters
Artikel i vetenskaplig tidskrift, 2019

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.


Alexey A. Tal

Ecole Polytechnique Federale de Lausanne (EPFL)

Alvaro Posada Borbon

Kompetenscentrum katalys

Chalmers, Fysik, Kemisk fysik

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

Kompetenscentrum katalys

Igor A. Abrikosov

Linköpings universitet

National University of Science & Technology (MISIS)

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 123 4 2544-2548


Fysikalisk kemi

Annan fysik

Teoretisk kemi



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