NDLI: A density functional theory study of the adsorption of bimetallic Fe$_{ n }$Pt$_{ m }$ clusters on defective graphene: structural, electronic, and magnetic properties

Content Provider	Springer Nature Link
Author	Xu, Duo Zhao, Jingxiang Wang, Xuanzhang
Copyright Year	2013
Abstract	Recent studies have suggested that graphene can serve as an excellent support material for the synthesis of advanced metal nanoparticle–graphene electrocatalysts. Compared with single-metal systems, rational design of bimetallic nanostructures with various compositions can provide more attractive opportunities to enhance their functionalities because of the novel electronic and magnetic properties. In this study, we have studied the adsorption of a series of bimetallic Fe$_{ n }$Pt$_{ m }$ clusters (n + m ≤ 4) on defective graphene with monovacancy by performing density functional theory calculations. Particular attention is paid to addressing the structural stability and exploring the effects of Fe$_{ n }$Pt$_{ m }$ clusters anchoring on the electronic and magnetic properties of defective graphene. The results reveal that all studied Fe$_{ n }$Pt$_{ m }$ clusters can be stably adsorbed on defective graphene, with large binding energies ranging from 6.44 (for Fe$_{2}$Pt$_{2}$) to 7.94 eV (for Fe$_{2}$Pt). Moreover, the functionalized defective graphenes exhibit semiconducting or half-metallic nature, which is dependent on the values of n and m. Meanwhile, most of decorated defective graphenes exhibit nonzero magnetic moments, contributed mainly by the adsorbed clusters. In addition, these composites of Fe$_{ n }$Pt$_{ m }$/graphenes possess high chemical reactivity toward O$_{2}$. The elongation of the O–O bonds of the adsorbed O$_{2}$ molecules indicates that they can be used as oxidative catalysts.
Starting Page	1
Ending Page	14
Page Count	14
File Format	PDF
ISSN	13880764
Journal	Journal of Nanoparticle Research
Volume Number	15
Issue Number	4
e-ISSN	1572896X
Language	English
Publisher	Springer Netherlands
Publisher Date	2013-03-26
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Defective graphene Alloys Adsorption Density functional theory Nanotechnology Inorganic Chemistry Characterization and Evaluation of Materials Physical Chemistry Optics, Optoelectronics, Plasmonics and Optical Devices
Content Type	Text
Resource Type	Article
Subject	Chemistry Nanoscience and Nanotechnology Atomic and Molecular Physics, and Optics Condensed Matter Physics Bioengineering Modeling and Simulation

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