| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Mortazavi, Bohayra
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (27/27 displayed)
- 2023First Theoretical Realization of a Stable Two-Dimensional Boron Fullerene Network
- 2023A Theoretical Investigation of the Structural, Electronic and Mechanical Properties of Pristine and Nitrogen-Terminated Carbon Nanoribbons Composed of 4–5–6–8-Membered Rings
- 2021Molecular Dynamics Modeling of Mechanical Properties of Polymer Nanocomposites Reinforced by C7N6 Nanosheetcitations
- 2021Molecular junctions enhancing thermal transport within graphene polymer nanocomposite: A molecular dynamics studycitations
- 2021A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophenecitations
- 2021A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene
- 2019Enhancement in hydrogen storage capacities of light metal functionalized Boron–Graphdiyne nanosheetscitations
- 2019Aromatic molecular junctions between graphene sheets: a molecular dynamics screening for enhanced thermal conductancecitations
- 2019Two-Dimensional SiP, SiAs, GeP and GeAs as Promising Candidates for Photocatalytic Applicationscitations
- 2019Thermal bridging of graphene nanosheets via covalent molecular junctionscitations
- 2019Theoretical realization of two-dimensional M 3 (C 6 X 6 ) 2 (M = Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X = O, S, Se) metal–organic frameworkscitations
- 2018First-principles investigation of Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-hexaaminobenzene 2D metal-organic frameworkscitations
- 2017Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tensioncitations
- 2017Thermal transport in polycrystalline MoS2
- 2017Graphene or h-BN paraffin composite structures for the thermal management of Li-ion batteries: A multiscale investigationcitations
- 2017First-principles investigation of mechanical properties of silicene, germanene and stanenecitations
- 2017A structural insight into mechanical strength of graphene-like carbon and carbon nitride networkscitations
- 2016Thermal conductivity of MoS2 polycrystalline nanomembranes
- 2016Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle studycitations
- 2016Mechanical responses of borophene sheets: a first-principles studycitations
- 2016Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigationcitations
- 2015Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics studycitations
- 2014Mechanical properties of polycrystalline boron-nitride nanosheetscitations
- 2014Annealing effect on the thermal conductivity of thermoelectric ZnTe nanowirescitations
- 2014Multiscale modeling of thermal conductivity of polycrystalline graphene sheetscitations
- 2014Atomistic modeling of mechanical properties of polycrystalline graphenecitations
- 2013Multiscale modeling of thermal and mechanical properties of nanostructured materials and polymer nanocomposites ; Modélisation multi-échelles des propriétés thermiques et mécaniques des matériaux nanostructurés et des polymères nanocomposites.
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article
Enhancement in hydrogen storage capacities of light metal functionalized Boron–Graphdiyne nanosheets
Abstract
<p>The recent experimental synthesis of the two-dimensional (2D) boron-graphdiyne (BGDY) nanosheet has motivated us to investigate its structural, electronic, and energy storage properties. BGDY is a particularly attractive candidate for this purpose due to uniformly distributed pores which can bind the light-metal atoms. Our DFT calculations reveal that BGDY can accommodate multiple light-metal dopants (Li, Na, K, Ca) with significantly high binding energies. The stabilities of metal functionalized BGDY monolayers have been confirmed through ab initio molecular dynamics simulations. Furthermore, significant charge-transfer between the dopants and BGDY sheet renders the metal with a substantial positive charge, which is a prerequisite for adsorbing hydrogen (H<sub>2</sub>) molecules with appropriate binding energies. This results in exceptionally high H<sub>2</sub>storage capacities of 14.29, 11.11, 9.10 and 8.99 wt% for the Li, Na, K and Ca dopants, respectively. These H<sub>2</sub>storage capacities are much higher than many 2D materials such as graphene, graphane, graphdiyne, graphyne, C<sub>2</sub>N, silicene, and phosphorene. Average H<sub>2</sub>adsorption energies for all the studied systems fall within an ideal window of 0.17–0.40 eV/H<sub>2</sub>. We have also performed thermodynamic analysis to study the adsorption/desorption behavior of H<sub>2</sub>, which confirms that desorption of the H<sub>2</sub>molecules occurs at practical conditions of pressure and temperature.</p>