Density functional study of ethylene adsorption on small gold, palladium and gold-palladium binary clusters
School of Chemical Engineering, Henan University of
Science and Technology, Luoyang, Henan
Received in final form: 24 June 2014
Published online: 24 September 2014
Density functional theory calculations were performed to investigate the structural and energetic properties of chemisorbed Aun-(C2H and Pdn-(C2H complexes, with n = 2 − 4 and x = 1 − 4. Adsorption in π-bonded mode dominates in Aun-(C2H species irrespective of x while the di-σ mode can be formed in the most stable Pdn-(C2H species. The adsorption energy decreases as the number of C2H4 molecules increases in Aun-(C2H with and Pdn-(C2H with . The adsorption of one C2H4 molecule on bimetallic Au/Pd clusters has also been studied. The C2H4 molecule prefers binding to Pd atoms in π-bonded configuration on Au/Pd clusters. The net charge transfer and the typical shift in the vibrational frequencies of C2H4 have also been determined and discussed.
Key words: Clusters and Nanostructures
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2014