Eur. Phys. J. D (2014) 68: 254
https://doi.org/10.1140/epjd/e2014-50314-1

Regular Article

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 471003, P.R. China

^a e-mail: zhaoshuang@fudan.edu.cn

Received: 18 April 2014
Received in final form: 24 June 2014
Published online: 24 September 2014

Abstract

Density functional theory calculations were performed to investigate the structural and energetic properties of chemisorbed Au_n-(C₂H and Pd_n-(C₂H complexes, with n = 2 − 4 and x = 1 − 4. Adsorption in π-bonded mode dominates in Au_n-(C₂H species irrespective of x while the di-σ mode can be formed in the most stable Pd_n-(C₂H species. The adsorption energy decreases as the number of C₂H₄ molecules increases in Au_n-(C₂H with and Pd_n-(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.