A dimer path for CO dissociation on PtSn

Matthias Vandichel; Henrik Grönbeck

doi:10.1039/c8cy01989d

A dimer path for CO dissociation on PtSn

Matthias Vandichel, Henrik Grönbeck

Chalmers University of Technology

Research output: Contribution to journal › Article › peer-review

Abstract

Density functional theory calculations are used to investigate CO adsorption, dissociation and SnO _X formation on Pt ₃ Sn. 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 SnO _X and C-C formation as Pt _x Sn is exposed to CO.

Original language	English
Pages (from-to)	695-701
Number of pages	7
Journal	Catalysis Science and Technology
Volume	9
Issue number	3
DOIs	https://doi.org/10.1039/c8cy01989d
Publication status	Published - 2019
Externally published	Yes

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title = "A dimer path for CO dissociation on PtSn",

abstract = " Density functional theory calculations are used to investigate CO adsorption, dissociation and SnO X formation on Pt 3 Sn. 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 SnO X and C-C formation as Pt x Sn is exposed to CO.",

author = "Matthias Vandichel and Henrik Gr{\"o}nbeck",

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year = "2019",

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AU - Vandichel, Matthias

AU - Grönbeck, Henrik

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N2 - Density functional theory calculations are used to investigate CO adsorption, dissociation and SnO X formation on Pt 3 Sn. 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 SnO X and C-C formation as Pt x Sn is exposed to CO.

AB - Density functional theory calculations are used to investigate CO adsorption, dissociation and SnO X formation on Pt 3 Sn. 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 SnO X and C-C formation as Pt x Sn is exposed to CO.

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JO - Catalysis Science and Technology

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A dimer path for CO dissociation on PtSn

Abstract

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