A dimer path for CO dissociation on PtSn
Artikel i vetenskaplig tidskrift, 2019

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.

C-O bond cleavageCO adsorptionCO dissociationsDimer formationExposed toHigh activation energy

C-O bond cleavage


Dimer formation

Exposed to

CO dissociation

Chemical bonds


Activation energy

Density functional theory


CO adsorption


Matthias Vandichel

Chalmers, Fysik, Kemisk fysik

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

Catalysis Science and Technology

2044-4753 (ISSN) 2044-4761 (eISSN)

Vol. 9 3 695-701


Oorganisk kemi

Fysikalisk kemi

Annan fysik



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