Dissociative Adsorption of Methane on Surface Oxide Structures of Pd-Pt Alloys
- Author(s)
- Arezoo Dianat, Nicola Seriani, Lucio Colombi Ciacchi, Wolfgang Pompe, Gianaurelio Cuniberti, Manfred Bobeth
- Abstract
The dissociative adsorption of methane on variously oxidized Pd, Pt, and
Pd−Pt surfaces is investigated using density functional theory as a
step toward understanding the combustion of methane on these materials.
For Pd−Pt alloys, models of surface oxide structures are built on the
basis of known oxides on Pd and Pt. The methane adsorption energy
presents large variations depending on the oxide structure and
composition. Adsorption is endothermic on the bare Pd(111) metal surface
as well as on stable thin layer oxide structures such as the (√5 × √5)
surface oxide on Pd(100) and the PtO2-like oxide on Pt(111).
Instead, large adsorption energies are obtained for the (100) surface of
bulk PdO, for metastable mixed Pd1−xPtxO4/3
oxide layers on Pt(100), and for Pd−Pt(111) surfaces covered with one
oxygen monolayer. In the latter case, we find a net thermodynamic
preference for a direct conversion of methane to methanol, which remains
adsorbed on the oxidized metal substrates via weak hydrogen-bond
interactions.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- University of Cambridge, Technische Universität Dresden
- Journal
- The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces)
- Volume
- 113
- Pages
- 21097-21105
- No. of pages
- 9
- ISSN
- 1932-7447
- DOI
- https://doi.org/10.1021/jp905689t
- Publication date
- 2009
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/dissociative-adsorption-of-methane-on-surface-oxide-structures-of-pdpt-alloys(7d7b983f-943f-4aa3-8bd5-59995f5c904b).html