Efficient hydrogen storage in defective graphene and its mechanical stability
| Autor: | Poulumi Dey, Gagus Ketut Sunnardianto, Carey L. Walters, G.B. Bokas, Othonas A. Moultos, Abdelrahman Hussein |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Hydrogen Energy Engineering and Power Technology chemistry.chemical_element 02 engineering and technology 010402 general chemistry 01 natural sciences law.invention Tensile strength Hydrogen storage Molecular dynamics Adsorption Exothermic H desorption law Desorption Activation barrier Ultimate tensile strength Renewable Energy Sustainability and the Environment Graphene Molecular dynamics simulations Hydrogenated defective graphene 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences Fuel Technology chemistry Chemical physics Density functional theory 0210 nano-technology |
| Zdroj: | International Journal of Hydrogen Energy, 46(7) |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2020.11.068 |
| Popis: | A combined density functional theory and molecular dynamics approach is employed to study modifications of graphene at atomistic level for better H2 storage. The study reveals H2 desorption from hydrogenated defective graphene structure, V222, to be exothermic. H2 adsorption and desorption processes are found to be more reversible for V222 as compared to pristine graphene. Our study shows that V222 undergoes brittle fracture under tensile loading similar to the case of pristine graphene. The tensile strength of V222 shows slight reduction with respect to their pristine counterpart, which is attributed to the transition of sp2 to sp3-like hybridization. The study also shows that the V222 structure is mechanically more stable than the defective graphene structure without chemically adsorbed hydrogen atoms. The current fundamental study, thus, reveals the efficient recovery mechanism of adsorbed hydrogen from V222 and paves the way for the engineering of structural defects in graphene for H2 storage. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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