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

Abstract

In this work, the Ni n ( n = 2–10) nanoclusters were investigated to design new catalysts for the selective hydrogenation of acetylene. Our results show that among the Ni n nanoclusters, the Ni 6 nanocluster can be used as a catalyst in the reactions of hydrogenation. In the presence of the Ni 6 nanocluster, the E a 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 E a 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 Ni 6 nanocluster can selectively act in the hydrogenation of a mixture of acetylene and ethylene.