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The hydrogen storage properties of newly designed Sc- and Ti-decorated covalent organic frameworks, (C6H3)2(B2C4H4)3M6 (MSc, Ti), were investigated using density functional theory method. We found that each doped Sc atom can effectively adsorb 4 H2 with the average adsorption energy being in a range from 0.21 to 0.34eV. On the doped Ti atoms, the first H2 is dissociated and other H2 molecules have...
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