A DFT Study of Ethylene Hydrogenation Reaction Mechanisms on Ni13 Nanocluster

Metal nanoclusters can potentially exhibit high catalytic activity and selectivity due to not only a high number of exposed surface atoms but also active sites with different coordination numbers as compared to bulk catalyst surface. In this study ethylene hydrogenation was used as a model reaction in an effort to elaborate reactivity of small Ni nanoclusters and the ethylene hydrogenation reaction mechanism. Two mechanistic pathways; representing Eley–Rideal and Horiuti–Polanyi type of mechanism for ethylene hydrogenation reaction are studied. It has been concluded that Horiuti–Polanyi type is more favorable when compared to Eley–Rideal type.