A dimer path for CO dissociation on PtSn
Journal article, 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.
CO dissociation
Density functional theory
Chemical bonds
Dyes
Adatoms
Activation energy
Dissociation
C-O bond cleavageCO adsorptionCO dissociationsDimer formationExposed toHigh activation energy
C-O bond cleavage
Dimer formation
Exposed to
CO adsorption
Author
Matthias Vandichel
Chalmers, Physics, Chemical Physics
Henrik Grönbeck
Chalmers, Physics, Chemical Physics
Catalysis Science and Technology
2044-4753 (ISSN) 2044-4761 (eISSN)
Vol. 9 3 695-701Subject Categories
Inorganic Chemistry
Physical Chemistry
Theoretical Chemistry
DOI
10.1039/c8cy01989d