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Ethane activation by Nb-doped NiO

  • Author(s): Sun, X
  • Li, B
  • Metiu, H
  • et al.

Published Web Location

http://pubs.acs.org/articlesonrequest/AOR-Sffwcnwtihmk76qHvr33
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Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International Public License
Abstract

We use density functional theory to examine the dissociative adsorption of ethane on the surface of Nb-doped NiO. We find that the Nb dopant that substitutes a Ni atom in the surface layer of NiO adsorbs O2from gas phase and binds it so strongly that the two oxygen atoms are no longer good oxidants. It is more reasonable to consider that the dopant is the NbO2group. We show that this group acts in many ways like a lower-valence dopant and activates the surface oxygen atoms near it. © 2013 American Chemical Society.

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