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Platinum single-atom adsorption on graphene: a density functional theory study

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Abstract

Single-atom catalysis, which utilizes single atoms as active sites, is one of the most promising ways to enhance the catalytic activity and to reduce the amount of precious metals used. Platinum atoms deposited on graphene are reported to show enhanced catalytic activity for some chemical reactions, e.g. methanol oxidation in direct methanol fuel cells. However, the precise atomic structure, the key to understand the origin of the improved catalytic activity, is yet to be clarified. Here, we present a computational study to investigate the structure of platinum adsorbed on graphene with special emphasis on the edges of graphene nanoribbons. By means of density functional theory based thermodynamics, we find that single platinum atoms preferentially adsorb on the substitutional carbon sites at the hydrogen terminated graphene edge. The structures are further corroborated by the core level shift calculations. Large positive core level shifts indicate the strong interaction between single Pt atoms and graphene. The atomistic insight obtained in this study will be a basis for further investigation of the activity of single-atom catalysts based on platinum and graphene related materials.

Graphical abstract: Platinum single-atom adsorption on graphene: a density functional theory study

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Publication details

The article was received on 23 Sep 2018, accepted on 08 Dec 2018 and first published on 08 Jan 2019


Article type: Paper
DOI: 10.1039/C8NA00236C
Citation: Nanoscale Adv., 2019, Advance Article
  • Open access: Creative Commons BY license
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    Platinum single-atom adsorption on graphene: a density functional theory study

    S. A. Wella, Y. Hamamoto, Suprijadi, Y. Morikawa and I. Hamada, Nanoscale Adv., 2019, Advance Article , DOI: 10.1039/C8NA00236C

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