A first-principles study of CO dissociative adsorption on iron nanoparticles supported on doped graphene. (December 2015)

• Record Type: Journal Article
• Authors: Kim, Sol; Jhi, Seung-Hoon
• Is Part Of: Solid state communications. Volume 223(2015)
• Page Start: 50
• Page End: 53
• Publication Date: 2015-12
• Subjects: A. Fe13 nanoparticle -- B. Graphene -- D. d-band center and hybridization -- E. First-principles; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2015.09.009
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: We study Fe13 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 Fe13 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. Highlights: Charge transfer from Fe nanoparticle to graphene affected by doping. Hybridization between Fe13 and graphene proportional to binding energy. Strong correlation between Fe13 binding energy and Fe d -electrons. CO dissociative binding energy is gauged by d -band center.