Hostname: page-component-7479d7b7d-pfhbr Total loading time: 0 Render date: 2024-07-16T03:13:28.618Z Has data issue: false hasContentIssue false
  • English
  • Français

Atomic and Electronic Structures of Pt Supported on Graphene

Published online by Cambridge University Press:  01 February 2011

Kazuyuki Okazaki-Maeda ,
Yoshitada Morikawa ,
Shingo Tanaka  and
Masanori Kohyama
Kazuyuki Okazaki-Maeda
Affiliation:
[email protected], National Institute of Advanced Industrial Science and Technology, Research Institute for Ubiquitous Energy Devices, 1-8-31 Midorigaoka, Ikeda, 563-8577, Japan, +81-72-751-9732, +81-72-751-9732
Yoshitada Morikawa
Affiliation:
[email protected], Osaka University, Institute of Scientific and Industrial Research, Japan
Shingo Tanaka
Affiliation:
[email protected], National Institute of Advanced Industrial Science and Technology, Research Institute for Ubiquitous Energy Devices, Japan
Masanori Kohyama
Affiliation:
[email protected], National Institute of Advanced Industrial Science and Technology, Research Institute for Ubiquitous Energy Devices, Japan
Get access

Abstract

We examined atomic and electronic structures of Pt supported on graphene, using the first-principles calculations based on the density functional theory (DFT). First, we examined the interaction between graphene and a Pt(111) monolayer. The stable distance between graphene and the Pt-monolayer is 3.48Å and the adhesive energy is 0.09 eV/atom. The density of states (DOS) for the Pt(111)/graphene system is the same with the sum of respective DOS's of the graphene sheet and the Pt monolayer. These results indicate that the interaction between graphene and a Pt(111) monolayer is very weak. Second, we examined the interaction between graphene and a Pt atom. The Pt-C bond length is 2.31Å and the adsorption energy is 2.82 eV/adatom, which means the stronger interaction. Finally, we examined the interaction between graphene and a Pt cluster consisting of ten atoms. The distance between graphene and the bottom layer of the cluster is about 2.7Å, which is shorter than that between graphene and the Pt(111) monolayer. This shows that the interaction between the Pt10 cluster and graphene is stronger than the Pt-monolayer/graphene interaction. The center atom in the hexagonal bottom layer of the Pt cluster has the nearest distance with graphene of about 2.5Å. If there is a defect on graphene, the center atom of the hexagonal bottom layer strongly interacts with that.

Keywords

catalyticPtelectronic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 900: Symposium O – Nanoparticles and Nanostructures in Sensors and Catalysis , 2005 , 0900-O06-35
Copyright
Copyright © Materials Research Society 2006

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Costamagna, P. and Srinivasan, S., J. Power Sources 102, 253 (2001).Google Scholar
2. Preli, F., Fuel Cells 2, 5 (2005).Google Scholar
3. Costamagna, P. and Srinivasan, S., J. Power Sources 102, 242 (2001).Google Scholar
4. Okamoto, Y., Chem. Phys. Lett. 407, 354 (2005).Google Scholar
5. Vanderbilt, D., Phys. Rev. B 41, 7892 (1990).Google Scholar
6. Troullier, N. and Martins, J. L., Phys. Rev. B 43, 1993 (1991).Google Scholar
7. Perdew, J. P. and Wang, Y., Phys. Rev. B 33, 8800 (1986).Google Scholar
8. Csaszar, P. and Pulay, P., J. Mol. Struct. 114, 31 (1984).Google Scholar
9. Okazaki, K., Morikawa, Y., Tanaka, S, Tanaka, K, and Kohyama, M., Phys. Rev. B 69, 235404 (2004).Google Scholar
10. Okazaki, K., Ichikawa, S., Maeda, Y., Haruta, M., and Kohyama, M., Appl. Catal. A 291, 45 (2005).Google Scholar
11. Okazaki, K., Morikawa, Y., Tanaka, S., Tanaka, K., and Kohyama, M., J. Materials Sci. 40, 3075 (2005).Google Scholar