Efficient hydrogenation over single-site bimetallic RuSn clusters
Artikel i vetenskaplig tidskrift, 2013

Hydrogenation of ethene to ethane over single-site RuN and (RuSn)(N) clusters is investigated using Density Functional Theory calculations. The critical transition state barrier, namely the last hydrogenation step, correlates linearly for RuN with the adsorption energies of the reactants. Addition of Sn to the Ru-clusters breaks this relation and allows for lower reaction barriers. In general, Sn is found to have pronounced effects on the geometrical and electronic properties of RuN clusters with N <= 12. RuN clusters preferably adopt cubic conformations with high spin states, whereas ( RuSn) N have low spin states and form compact Ru cores capped with Sn atoms.

Författare

Lauro Oliver Paz-Borbon

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Anders Hellman

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

J. M. Thomas

University of Cambridge

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Physical Chemistry Chemical Physics

1463-9076 (ISSN) 1463-9084 (eISSN)

Vol. 15 9694-9700

Ämneskategorier

Fysikalisk kemi

DOI

10.1039/c3cp51384j