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
Adatoms
Dimer formation
Exposed to
CO dissociation
Chemical bonds
Dyes
Activation energy
Density functional theory
Dissociation
CO adsorption
Författare
Matthias Vandichel
Chalmers, Fysik, Kemisk fysik
Henrik Grönbeck
Chalmers, Fysik, Kemisk fysik
Catalysis Science and Technology
2044-4753 (ISSN) 2044-4761 (eISSN)
Vol. 9 3 695-701Ämneskategorier
Oorganisk kemi
Fysikalisk kemi
Annan fysik
DOI
10.1039/c8cy01989d