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- W4220868637 abstract "The hydrogen storage properties of superalkali NLi4 decorated β12-borophene have been comprehensively investigated based on first-principles density functional calculations (DFT). It is found that the NLi4 cluster can be stably anchored on the surface of β12-borophene because of its large binding energy. The calculated Bader charge population indicates that the charges are transferred from Li atoms to the original monolayer and causes the NLi4 steady adsorbs onto the surface of β12-borophene. For H2 storage, two sides of NLi4 decorated β12-borophene can adsorb up to 24H2 molecules with an ideal H2 adsorption energy of −0.176 eV/H2. Meanwhile, the hydrogen uptake density achieves 7.66 wt% and surpasses the target of 6.5 wt% from U.S. Department of Energy (DOE). In addition, the adsorption reasons of H2 molecules include the orbital hybridization between H2 and β12-borophene from the calculated projected density of states (PDOS) and the polarization effect of electrostatic field from the calculated charge density difference. We hope this theoretical study can encourage the experimental fabrication for hydrogen storage applications in the near future." @default.
- W4220868637 created "2022-04-03" @default.
- W4220868637 creator A5032757189 @default.
- W4220868637 date "2022-04-01" @default.
- W4220868637 modified "2023-10-13" @default.
- W4220868637 title "Hydrogen storage on superalkali NLi4 decorated β12-borophene: A first principles insights" @default.
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- W4220868637 doi "https://doi.org/10.1016/j.ijhydene.2022.02.216" @default.
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