A density functional theory study of CO oxidation on Pd-Ni alloy with sandwich structure

Authors:  Freda C.H. Lim, Jia Zhang, Hongmei Jin, Michael B. Sullivan, Ping Wu

Abstract:
Density functional theory calculations are performed to study CO oxidations on pure Pd(1 1 1) surface as well as on its Ni alloy nanostructures. Our calculations demonstrate a dependency of catalytic properties to the Ni occupancy site in the alloys. Furthermore, our results also show that optimal compressive strain (around 5%) of the alloy maybe beneficial to lower the reaction barrier and a compressive strain beyond 7% induces a distortion on the surface that eliminate the adsorption site for the reacting species. Based on our results, we propose that the Pd-Ni alloy with sandwich structure could be a potential candidate identified for lowering the cost of Pd alloys in the catalysis ofthe CO oxidation reaction. This new structure illustrates a potential lowering in the CO oxidation barrier. Furthermore, our results also indicate that the partial replacement of cheaper Ni into the Pd catalyst should not adversely affect the catalytic property.

Keywords:
CO oxidation
Bimetallic alloy
Pd alloy
Pd-Ni
Sandwich structure
Heterogeneous catalysis

Published in: Applied catalysis A: General  (Volume 451, Pages 1-288, 31 January 2013)

Publisher: Elsevier

ISSN Information: 0926-860X

A density functional theory study of CO oxidation on Pd-Ni alloy with sandwich structure

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