A first-principles study of CO dissociative adsorption on iron nanoparticles supported on doped graphene
SCIE
SCOPUS
- Title
- A first-principles study of CO dissociative adsorption on iron nanoparticles supported on doped graphene
- Authors
- Kim, S; Jhi, SH
- Date Issued
- 2015-12
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Abstract
- We study Fe-13 nanoparticles supported on doped graphene and investigate the dissociative adsorption of CO on the nanoparticles using first-principle calculations. It is found that boron doping enhances the binding energy of Fen on the graphene but nitrogen doping reduces it. We show that difference in the work-function and subsequently in the charge transfer causes such behavior in the binding energies. Calculated d-band width and d-band center are well correlated with the Fe binding energy, mostly because of the orbital hybridization effect. We also show that the dissociative adsorption of CO on the Fe-graphene substrate is strongly correlated with the d-band center, which is in turn modulated by the doping concentration. (C) 2015 Elsevier Ltd. All rights reserved.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/35624
- DOI
- 10.1016/J.SSC.2015.09.009
- ISSN
- 0038-1098
- Article Type
- Article
- Citation
- SOLID STATE COMMUNICATIONS, vol. 223, page. 50 - 53, 2015-12
- Files in This Item:
- There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.