Functionalization of hydrogenated graphene by polylithiated species for efficient hydrogen storage |
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| Authors: | Tanveer Hussain Abir De Sarkar Rajeev Ahuja |
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| Affiliation: | 1. Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala, Sweden;2. Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden;3. Central University of Rajasthan, Department of Physics, NH-8 (Jaipur-Ajmer Highway), Bandarsindri Dist., Ajmer, Rajasthan 305801, India |
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| Abstract: | The hydrogen (H2) storage capacity of defected graphane (CH) functionalized by polylithiated species CLi3 and CLi4 has been investigated by means of first-principles DFT calculations. The stability and electronic structures of these potential H2 storage materials have also been studied. The binding of these lithium rich species (CLi3, CLi4) to the CH sheet has been found to be strong enough to avoid clustering. The nature of bonding in C–Li and C–C has been revealed by Bader charge analysis. It has been found that when both sides of CH sheet are functionalized by polylithiated species, a storage capacity of more than 13 wt% can be achieved with adsorption energies of H2 in the range of 0.25 eV–0.35 eV, which is suitable for an efficient H2 storage. |
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| Keywords: | Hydrogen storage Functionalization Polylithiated Molecular dynamics |
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