Carbon on platinum substrates: From carbidic to graphitic phases on the (111) surface and on nanoparticles

Journal article
(Original article)


Publication Details

Author(s): Vines F, Neyman K, Görling A
Journal: Journal of Physical Chemistry A
Publisher: American Chemical Society
Publication year: 2009
Volume: 113
Journal issue: 43
Pages range: 11963-11973
ISSN: 1520-5215
eISSN: 1089-5639


Abstract


The formation of carbonaceous deposits on Pt(111) surfaces and Pt nanoparticles has been studied using suitable models and density-functional calculations. The study addresses a broad range of processes, from the very first stage of carbon deposition up to a final building of graphene monolayers (ML) defined as a 1:1 ratio of the number of C atoms to surface Pt atoms. A carbidic phase is formed below a coverage of ∼0.3 ML, when negatively charged carbon atoms are strongly adsorbed preferentially on fcc hollow sites. On Pt nanoparticles, the adsorption of carbon atoms seems to be enhanced near particle edges due to the special flexibility of defect sites. Above a coverage of ∼0.3 ML, the formation of small C., aggregates becomes possible. Interestingly, thermodynamics favors the formation of C trimers at a coverage of 0.33 ML, whereas the formation of C dimers requires a higher coverage of 0.5 ML. The covalently bonded C species is supposed to be the key fragment for the formation of benzene-like rings at coverages above 0.6 ML. These rings are expected to be the building blocks for the graphene monolayer. However, the typical electronic structure of graphene is not observed until a coverage above ∼1.8 ML is reached. We corroborated the experimentally suggested carbon double-layer to be stable. It is proposed to consist of a monolayer of carbidic atoms C adsorbed on Pt with a graphene layer adsorbed on the carbidic layer. Some of the carbidic atoms serve as anchors for the graphene layer, with noticeably strong covalent bonds formed. This double-layer model would imply a much higher adhesion of the graphene layer than in the single-layer model. © 2009 American Chemical Society.



FAU Authors / FAU Editors

Görling, Andreas Prof. Dr.
Lehrstuhl für Theoretische Chemie


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


External institutions with authors

Institució Catalana de Recerca i Estudis Avançats (ICREA) / Catalan Institution for Research and Advanced Studies


Research Fields

D Catalytic Materials
Exzellenz-Cluster Engineering of Advanced Materials
A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Vines, F., Neyman, K., & Görling, A. (2009). Carbon on platinum substrates: From carbidic to graphitic phases on the (111) surface and on nanoparticles. Journal of Physical Chemistry A, 113(43), 11963-11973. https://dx.doi.org/10.1021/jp903653z

MLA:
Vines, Francesc, Konstantin Neyman, and Andreas Görling. "Carbon on platinum substrates: From carbidic to graphitic phases on the (111) surface and on nanoparticles." Journal of Physical Chemistry A 113.43 (2009): 11963-11973.

BibTeX: 

Last updated on 2019-06-08 at 09:07