Ab initio study of dissociation reaction of ethylene molecules on Ni cluster

The dissociation reaction of ethylene molecules on the Ni cluster surface. is investigated by ab initio molecular dynamics simulations. We observe that hydrogen atoms are generated from ethylene molecules at a rate of about 20 ps (1). The activation energy for the dissociation of a hydrogen atom is estimated to be about 0.52 eV, which corresponds to a rate of only about 0.1 ps(-1). We find that the adsorption energy of an ethylene molecule on the Ni cluster is more than 1.5 eV, which is three times greater than the activation energy for the hydrogen dissociation. It is, therefore, suggested that the adsorption energy is responsible for the increase of the rate of the dissociation reaction. Based on these results, we discuss the microscopic process of the reaction of ethylene molecules on the Ni cluster in detail.