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 3 695-701

Subject Categories

Inorganic Chemistry

Physical Chemistry

Theoretical Chemistry

DOI

10.1039/c8cy01989d

More information

Latest update

5/19/2021