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Adsorption and Diffusion Properties of a Single Iron Atom on Light-Element-Doped Graphene

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Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/76956

Title: Adsorption and Diffusion Properties of a Single Iron Atom on Light-Element-Doped Graphene
Authors: Hasegawa, Shun Browse this author
Kunisada, Yuji Browse this author →KAKEN DB
Sakaguchi, Norihito Browse this author →KAKEN DB
Keywords: Density functional calculations
Iron
Carbon
Surface diffusion
Issue Date: 25-May-2018
Publisher: The Japan Society of Vacuum and Surface Science
Journal Title: e-Journal of Surface Science and Nanotechnology
Volume: 16
Start Page: 193
End Page: 200
Publisher DOI: 10.1380/ejssnt.2018.193
Abstract: In this study, we calculated the diffusion of an Fe atom on graphene and various light-element (B, N, O, Si, P, and S)-doped graphene supports, using first-principles calculations based on density functional theory. We focused on dopants that could suppress the detachment and diffusion of an Fe atom. Such doped graphene supports would have strong potential in high-durability fuel cell catalysts and hydrogen storage materials. The Fe atom adsorbs on pristine graphene via ionic bonding. The bonding between the Fe atom and pristine graphene is very weak, and it has a low adsorption energy of −0.61 eV. Doped graphene contains unoccupied localized orbitals. B-, O-, Si-, and P-doped graphene show high adsorption energies of −1.70 eV, −2.70 eV, −1.46 eV, and −1.38 eV, respectively. Thus, these graphene supports could suppress the detachment of Fe nanoclusters and nanoparticles. We demonstrate that these doped graphene supports with high adsorption energies also have high diffusion barriers, which suppresses the agglomeration of Fe nanoclusters and nanoparticles. We conclude that B-, O-, Si-, and P-doped graphene are promising supports for enhancing the adsorption lifetime of Fe nanoclusters and nanoparticles. [DOI: 10.1380/ejssnt.2018.193]
Rights: All articles published on e-JSSNT are licensed under the Creative Commons Attribution 4.0 International (CC BY 4.0).
https://creativecommons.org/licenses/by/4.0/
Type: article
URI: http://hdl.handle.net/2115/76956
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 國貞 雄治

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