Abstract
In this work, adsorption of H2 molecules on heteroborospherene C2v C4B32 decorated by alkali atoms (Li) is studied by density functional theory calculations. The interaction between Li atoms and C4B32 is found to be strong, so that it prevents agglomeration of the former. An introduced hydrogen molecule tilts toward the Li atoms and is stably adsorbed on C4B32. It is obtained that Li4C4B32 can store up to 12H2 molecules with hydrogen uptake capacity of 5.425 wt% and average adsorption energy of −0.240 eV per H2. Dynamics simulation results show that 6H2 molecules can be successfully released at 300 K. Obtained results demonstrate that Li decorated C4B32 is a promising material for reversible hydrogen storage.
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