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


Yilmazer N. D. , FELLAH M. F. , ÖNAL I.

TOPICS IN CATALYSIS, cilt.56, ss.789-793, 2013 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 56
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1007/s11244-013-0043-0
  • Dergi Adı: TOPICS IN CATALYSIS
  • Sayfa Sayıları: ss.789-793

Özet

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.