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• W4312129097 endingPage "108399" @default.
• W4312129097 startingPage "108399" @default.
• W4312129097 abstract "In this work, we studied the hydrogen adsorption capabilities of functionalized graphene sheets containing a variety of defects (D-G) via molecular dynamics (MD) simulations that govern the mechanisms involved in hydrogen adsorption. Specifically, the graphene sheets containing monovacancy (MV), Stone-Wales (SW), and multiple double vacancy (DV) defects were functionalized with Ti and N atoms to enhance their hydrogen adsorption capacity. We measured the adsorption capacities of the N-/D-G sheets with varying concentrations of Ti adatoms at 300 K and 77 K temperatures and various pressures. Our study revealed that the increasing concentration of Ti adatoms on the D-G sheets led to a significant improvement in the hydrogen adsorption capacity of the graphene sheets. The DV(III)-G sheets showed the maximum adsorption capacity at 300 K because the DV(III)-G sheets had a small number of large-sized pores that bind hydrogen with high binding energy. Thus, hydrogen remained adsorbed even at higher temperatures (300 K). The N doping on the D-G sheets initially reduced their hydrogen adsorption capabilities; however, the N-D-G sheets enhanced their hydrogen adsorption capacity with the increasing concentrations of Ti adatoms. Compared to all other defect types, the Ti-N-DV(III)-G sheet with a Ti concentration of 10.5% showed a hydrogen uptake of 5.5 wt% at 300 K and 100 bar pressure. Thus, the N doping and Ti implantations improved the hydrogen storage capabilities of the graphene sheets, and these findings helped design solid-state hydrogen storage systems operating at ambient conditions and moderate pressure ranges." @default.
• W4312129097 created "2023-01-04" @default.
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• W4312129097 date "2023-03-01" @default.
• W4312129097 modified "2023-10-16" @default.
• W4312129097 title "Investigation of unified impact of Ti adatom and N doping on hydrogen gas adsorption capabilities of defected graphene sheets" @default.
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• W4312129097 doi "https://doi.org/10.1016/j.jmgm.2022.108399" @default.
• W4312129097 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36563644" @default.
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