A DFT Study of Ethylene Hydrogenation Reaction Mechanisms on Ni-13 Nanocluster

Yilmazer N. D., FELLAH M. F., ÖNAL I.

TOPICS IN CATALYSIS, vol.56, pp.789-793, 2013 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 56
  • Publication Date: 2013
  • Doi Number: 10.1007/s11244-013-0043-0
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.789-793
  • Middle East Technical University Affiliated: Yes


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.