Using first-principles calculations, the adsorption and storage of hydrogen molecules on Y decorated B-38 fullerene (Y-4@B-38) are investigated. It is shown that Y atoms strongly attach to the hexagon cavities of B-38, and that isolated Y atoms on B-38 are energetically more stable than the Y-4 cluster, hence avoiding the aggregation issue. Moreover, Y-4@B-38 weakly interact with each other to build larger clusters. Polarization effects, as well as the Kubas mechanism, play essential roles in H-2 adsorption and storage on Y-4@B-38. The adsorption energy per H-2 molecule on Y-4@B-38 ranges from -0.180 to-0.249 eV, which is within the recommended range for an optimal H-2 storage material. Each Y atom in Y-4@B-38 may hold up to six H-2 molecules, corresponding to a gravimetric density of 4.96. The stability of H-2 adsorbed structures and its dependence on temperature and pressure are evaluated using the modified van't Hoff equation. nbsp;(c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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