Cluster Size Effects in Ethylene Hydrogenation over Palladium
Paper in proceedings, 2017

Density functional theory calculations are used to investigate ethylene hydrogenation over palladium clusters in the range from Pd-13 to Pd-116. A comparison is made to single crystal surfaces, which exemplifies several novel aspects of clusters. We find that the adsorption energies are always higher for the clusters, even if the comparison is made to adsorption on stepped surfaces in the low-coverage regime. Clusters are found to accommodate higher adsorbate coverages than extended surfaces. The saturation coverage for Pd-13 is unity, whereas it is 0.33 on Pd(111). The activation energies for hydrogenation of C2H4 to C2H5 over Pd-38 are clearly different from Pd(111) and Pd(211), which stresses the limitation of extended surfaces as models for nanoparticles.

Author

Alvaro Posada Borbon

Chalmers, Physics, Chemical Physics

Christopher Heard

Competence Centre for Catalysis (KCK)

Chalmers, Physics, Chemical Physics

Henrik Grönbeck

Competence Centre for Catalysis (KCK)

Chalmers, Physics, Chemical Physics

Journal of Physical Chemistry C

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

Vol. 121 20 10870-10875

Subject Categories

Materials Chemistry

DOI

10.1021/acs.jpcc.6b12072

More information

Created

10/8/2017