American Journal of Nanomaterials
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American Journal of Nanomaterials. 2019, 7(1), 30-38
DOI: 10.12691/ajn-7-1-4
Open AccessArticle

First Principle Study of the Physical Properties of Platinum (Pt) Decorated Graphene and NH2 Doped Pt-decorated Graphene; Effect on Hydrogen Storage

El Hadji Oumar Gueye1, , Abdoulaye Ndiaye Dione1, Allé Dioum1, Baye Modou Ndiaye1, Papa Douta Tall1 and Aboubaker Chédikh Beye1

1Physics Department, Universite Cheikh Anta Diop, Dakar, Senegal

Pub. Date: July 29, 2019

Cite this paper:
El Hadji Oumar Gueye, Abdoulaye Ndiaye Dione, Allé Dioum, Baye Modou Ndiaye, Papa Douta Tall and Aboubaker Chédikh Beye. First Principle Study of the Physical Properties of Platinum (Pt) Decorated Graphene and NH2 Doped Pt-decorated Graphene; Effect on Hydrogen Storage. American Journal of Nanomaterials. 2019; 7(1):30-38. doi: 10.12691/ajn-7-1-4


We conducted theoretical investigation of the structural and electronic properties of Pt-functionalized graphene and NH-doped Pt-functionalized graphene, which are shown to be efficient materials for hydrogen storage. Nitrene radical dopant was an effective addition required for enhancing the Pt binding on the graphene sheet. We found that up to three H2 molecules could be adsorbed by Pt-functionalized graphene with an average binding energy in the range 3.049−1.731eV eV. The most crucial part of our work is measuring the effect of nitrene radical on Pt-functionalized graphene. Our calculations predicted that the addition of NH radicals on Pt-functionalized graphene enhance the binding of Pt on graphene, which helps also to avoid the desorption of Pt(H2)n (n=1-3) complexes from graphene sheet. Our results also predict Pt-functionalized NH-doped graphene is a potential hydrogen storage medium for on-board applications.

DFT H2 Pt-functionalized graphene hydrogen storage capacity NH radical

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