A dimer path for CO dissociation on PtSn

Matthias Vandichel, Henrik Grönbeck

Research output: Contribution to journalArticleScientificpeer-review

6 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)695-701
Number of pages7
JournalCATALYSIS SCIENCE AND TECHNOLOGY
Volume9
Issue number3
DOIs
Publication statusPublished - 2019
MoE publication typeA1 Journal article-refereed

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