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

Date

2013-06-01

Author

Yilmazer, N. D.
FELLAH, MEHMET FERDİ
Önal, Işık

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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.

Subject Keywords

Ni nanocluster, DFT, Ethylene hydrogenation mechanism, Activation barrier, Magic number

URI

https://hdl.handle.net/11511/32683

Journal

TOPICS IN CATALYSIS

DOI

https://doi.org/10.1007/s11244-013-0043-0

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

N. D. Yilmazer, M. F. FELLAH, and I. Önal, “A DFT Study of Ethylene Hydrogenation Reaction Mechanisms on Ni-13 Nanocluster,” TOPICS IN CATALYSIS, pp. 789–793, 2013, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/32683.