Activity and selectivity of Ni nanoclusters in the selective hydrogenation of acetylene: A computational investigation

In this work, the Nin (n = 2–10) nanoclusters were investigated to design new catalysts for the selective hydrogenation of acetylene. Our results show that among the Nin nanoclusters, the Ni6 nanocluster can be used as a catalyst in the reactions of hydrogenation. In the presence of the Ni6 nanocluster, the Ea of the forward step in the reaction of conversion of vinyl to ethylene was 21.21 kJ/mol lower than that of the reverse step in the reaction of conversion of acetylene to vinyl. Also, the Ea of the forward step in the reaction of conversion of ethyl to ethane was 96.59 kJ/mol higher than that of the reverse step in the reaction of conversion of ethylene to ethyl. According to the obtained results, the Ni6 nanocluster can selectively act in the hydrogenation of a mixture of acetylene and ethylene.