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- W2012760583 abstract "First-principles total energy calculations are performed to investigate the hydrogen storage capacity of Li-decorated BC7 sheet. We find that Li-adsorbed BC7 sheet can be taken as a promising reversible hydrogen storage material at sufficiently mild ambient conditions, in which the metal atoms can be firmly adsorbed on both sides of BC7 sheet without clustering. At T=0 K, for the Li–BC7 systems with 25.0% Li atom coverage, each adsorbed Li atom can adsorb as many as four H2 molecules, approaching 12.91 wt% of hydrogen, which is the highest hydrogen storage capacity in theory. Thermodynamic analysis predicted that, at room temperature (T=300 K) and partial pressure in the range of 21–350 atm, each adsorbed Li atom can effectively adsorb three H2 molecules, corresponding to 10.01 wt% of hydrogen. The values satisfy not only the DOE requirements but also the security needs for commercial usage of hydrogen." @default.
- W2012760583 created "2016-06-24" @default.
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- W2012760583 date "2014-07-01" @default.
- W2012760583 modified "2023-10-14" @default.
- W2012760583 title "Worthy hydrogen storage capacity of Li-decorated BC7 sheet" @default.
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- W2012760583 doi "https://doi.org/10.1016/j.physe.2014.03.008" @default.
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