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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 Gueye, Abdoulaye Ndiaye Dione, Allé Dioum, Baye Modou Ndiaye, Papa Douta Tall, Aboubaker Chédikh Beye
American Journal of Nanomaterials
.
2019
, 7(1), 30-38 doi:10.12691/ajn-7-1-4
Table 1. Values of adsorption energy of H2 on Pt (Eads) distance between H (d_H-H) and distance between Pt and H (d_Pt_H)
Full size table and legend
Table 2. Adsorption energies (Ead) of H2 molecules on Pt atom along with their equilibrium distances between H-H atom (d_H-H) and Pt and H atoms (d_Pt-H)
Full size table and legend
Table 3. Values of binding energie (Ebind), d_C-Pt of Pt atom to pristine graphene at three adsorption sites (T, B, and H)
Full size table and legend
Table 4. Adsorption energies (Ead) of one H2 molecules in graphene functionalized with Pt atoms (Top, Bridge, Hollow) along with their equilibrium distances between H-H atom (d_H-H), Pt and C atom (d_C-Pt) and Pt and H atoms (d_Pt_H)
Full size table and legend
Table 5. Adsorption energies (Ead) of H2 molecules in graphene functionalized with Pt atoms (Top) along with their equilibrium distances between H-H atom (d_H-H), Pt and C atom (d_C-Pt) and Pt and H atoms (d_Pt_H)
Full size table and legend
Table 6. Values of binding energie (Ebind), d_C-Pt of Pt-decorated graphene at three adsorption sites (T, B, and H) doped with NH in three different positions (A, B and C)
Full size table and legend
Table 7. Adsorption energies (Ead) of one H2 molecules in graphene functionalized with Pt atoms (Top, Bridge, Hollow) and doped with NH in three different position (A, B and C) along with their equilibrium distances between H-H atom (d_H-H), Pt and C atom (d_C-Pt) and Pt and H atoms (d_Pt-H)
Full size table and legend
Table 8. Adsorption energies (Ead) of H2 molecules in graphene functionalized with Pt atoms (Top) and doped with NH (B position) along with their equilibrium distances between H-H atom (d_H-H), Pt and C atom (d_C-Pt) and Pt and H atoms (d_Pt-H)
Full size table and legend