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- W2890882018 endingPage "19546" @default.
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- W2890882018 abstract "In this study, the structural stability and hydrogen adsorption of [email protected]38 are investigated using density functional theory (DFT). Sc atoms are found to be sufficiently bonded to the B38 without clustering. In [email protected]38, each Sc atom can bind up to 6H2 with average adsorption energy of 0.358 eV. [email protected]38 systems could effectively absorb 24H2, the corresponding gravimetric density of the complexes is 7.57 wt% with an average adsorption energy of 0.224 eV. The results show that Sc decorated B38 is a kind of potential hydrogen storage material." @default.
- W2890882018 created "2018-09-27" @default.
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- W2890882018 date "2018-10-01" @default.
- W2890882018 modified "2023-10-02" @default.
- W2890882018 title "DFT simulation on hydrogen storage property over Sc decorated B38 fullerene" @default.
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- W2890882018 doi "https://doi.org/10.1016/j.ijhydene.2018.08.144" @default.
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