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• W2023165356 abstract "By means of VDW-DF and M06-2X calculations we studied hydrogen storage on biphenylene nanostructures. The biphenylene sheet adsorbs lithium significantly stronger than graphene and graphyne, since the adsorption energy (AE) is 0.67 eV larger. The Li-doped sheet can adsorb 7.4 wt.% of H2, with an average AE of −0.20 eV. When calcium is used as dopant, the AE of H2 are lower than those computed for Li-doped systems. The Ca-doped sheet poses a triplet ground-state, but the adsorption of 5 H2 molecules turns the singlet-state lower by 0.47 eV. The doped biphenylene nanostructures are interesting materials to study the storage of hydrogen and lithium." @default.
• W2023165356 created "2016-06-24" @default.
• W2023165356 creator A5049787097 @default.
• W2023165356 creator A5055045099 @default.
• W2023165356 date "2015-06-01" @default.
• W2023165356 modified "2023-10-16" @default.
• W2023165356 title "Hydrogen storage in doped biphenylene based sheets" @default.
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• W2023165356 doi "https://doi.org/10.1016/j.comptc.2015.03.012" @default.
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