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A dimer path for CO dissociation on PtSn

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Abstract

Density functional theory calculations are used to investigate CO adsorption, dissociation and SnOX formation on Pt3Sn. We find that direct CO dissociation is prevented by high activation energies. An energetically feasible path is instead CO dimer formation followed by C–O bond cleavage. Dimers are formed in the presence of Sn adatoms which effectively stabilize anionic OCCO species. The presence of Sn adatoms is crucial as dimers are unstable on Pt-only systems. The proposed mechanism may explain recent experimental observations of SnOX and C–C formation as PtxSn is exposed to CO.

Graphical abstract: A dimer path for CO dissociation on PtSn

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Publication details

The article was received on 24 Sep 2018, accepted on 22 Dec 2018 and first published on 11 Jan 2019


Article type: Paper
DOI: 10.1039/C8CY01989D
Citation: Catal. Sci. Technol., 2019, Advance Article
  • Open access: Creative Commons BY-NC license
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    A dimer path for CO dissociation on PtSn

    M. Vandichel and H. Grönbeck, Catal. Sci. Technol., 2019, Advance Article , DOI: 10.1039/C8CY01989D

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