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• W4284699256 abstract "Employing first-principles calculations, we have studied the structure, stability and hydrogen storage efficiency of pristine and defective BC 3 and C 3 N monolayer functionalized by a variety of single metal adatoms. It is found that single Sc adatom, acting as an optimal dopant on perfect BC 3 monolayer, is able to adsorb up to nine H 2 molecules as strongly as around 0.24 eV/H 2 , which allows for a hydrogen storage capacity of 7.19 wt% for Sc atoms stably adsorbing on double sides of BC 3 monolayer with eighteen H 2 molecules (18H 2 @2Sc/BC 3 ). Moreover, the desorption temperature and thermodynamical stability of multiple H 2 adsorbed Sc-decorated BC 3 sheet have been addressed and the saturate configuration of 18H 2 @2Sc/BC 3 is predicted to be stable at mild temperatures and pressures, i.e. less than 250 K at 1 bar, or larger than 24 bar at room temperature. This study indicates that the Sc-decorated BC 3 monolayer could be a potential H 2 storage candidate, and provides an instructive guidance for designing metal-functionalized carbon-based sheets in hydrogen storage. • Sc-decorated BC 3 monolayers are promising candidates for hydrogen storage. • Hydrogen storage capacity of Sc-adsorbed BC 3 reaches to 7.19 wt% with 9H 2 absorbed per Sc-adatom. • Sc-adsorbed BC 3 exhibits a low hydrogen desorption temperature around the room temperature. • Sc-decorated BC 3 is thermodynamically stable under mild temperatures and pressures." @default.
• W4284699256 created "2022-07-08" @default.
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• W4284699256 date "2022-07-01" @default.
• W4284699256 modified "2023-10-16" @default.
• W4284699256 title "Selective decorating of BC3 and C3N nanosheets with single metal atom for hydrogen storage" @default.
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• W4284699256 doi "https://doi.org/10.1016/j.ijhydene.2022.05.154" @default.
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