Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters
Journal article, 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.

Author

Alexey A. Tal

Ecole Polytechnique Federale De Lausanne

Alvaro Posada Borbon

Chalmers, Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Igor A. Abrikosov

National University of Science & Technology (MISIS)

Linköping University

Journal of Physical Chemistry C

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

Vol. 123 4 2544-2548

Subject Categories

Physical Chemistry

Theoretical Chemistry

DOI

10.1021/acs.jpcc.8b10465

More information

Latest update

2/17/2020