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- W2947573645 abstract "Abstract The hydrogen adsorption of Ca@B36 are studied using density functional theory (DFT) with van der Waals correction. Ca atoms did not form clusters with the binding energy of 2.94 eV which is higher than its bulk cohesive energy. In 2Ca@B 36, each Ca atom can capture 6H2 with desirable adsorption energy of 0.364 eV/H2 , and the corresponding gravimetric density is 4.97 wt%. The adsorption mechanism of hydrogen molecule is discussed. The study is helpful to design of novel materials for hydrogen storage with low dimensional boron materials." @default.
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- W2947573645 date "2019-10-01" @default.
- W2947573645 modified "2023-09-30" @default.
- W2947573645 title "A DFT study of hydrogen adsorption on Ca decorated hexagonal B36 with van der Waals corrections" @default.
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- W2947573645 doi "https://doi.org/10.1016/j.physe.2019.113576" @default.
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