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- W4283264265 abstract "In this work, we report on the study of the hydrogen storage capability of titanium (Ti) decorated B36 nanosheets using density functional theory (DFT) calculations with van der Waals corrections. Ti atoms are strongly bonded to the surface of B36 with a binding energy of 6.23 eV, which exceeds the bulk cohesive energy of crystalline Ti. Ti-decorated B36 ([email protected]36) can reversibly adsorb up to 12 H2 molecules with a hydrogen storage capacity of 4.75 wt % and average adsorption energy between 0.361 and 0.674 eV/H2. The values of desorption temperature and the results of molecular dynamics simulations enable to conclude that [email protected]36 is a perspective reversible material for hydrogen storage under real conditions." @default.
- W4283264265 created "2022-06-23" @default.
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- W4283264265 date "2022-07-01" @default.
- W4283264265 modified "2023-10-16" @default.
- W4283264265 title "Study of the reversible hydrogen storage performance of Ti-decorated hexagonal B36 by DFT calculations with van der Waals corrections" @default.
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- W4283264265 doi "https://doi.org/10.1016/j.ijhydene.2022.05.304" @default.
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