Abstract
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 small, or even negative consecutive adsorption energy. Our calculation results showed that the Sc-decorated (C6H3)2(B2C4H4)3Sc6 covalent organic frameworks can adsorb 24 hydrogen molecules, which give a hydrogen storage capacity of 7.02wt% under ambient condition.
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