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• W2759993987 abstract "The hydrogen adsorption properties of Ti and Ni atoms as media on single-walled carbon nanotube (SWCNT) have been studied by density functional theory (DFT) incorporating a pragmatic method to correctly describe van der Waals interactions. The results show that both Ti and Ni atoms can reliably adhere to single-walled carbon nanotube, respectively, making strong TM[Formula: see text]C bonds. Meantime, it is found that the average adsorption energies of H 2 by Ti and Ni atoms are decreased with the increase of the amount of H 2 adsorption. Ti or Ni atoms can bind up to no more than six H 2 molecules on a carbon nanotube. It is inferred that these transition metals (TMs) can adsorb molecular hydrogen through likely Kubas-type interaction. By comparing the interaction energies among TM and H atoms, it can be identified that the hydrogen adsorption properties of Ti atoms are superior to those of Ni atoms at certain conditions. The present investigation is useful in the wider development of carbon-based nanomaterials as potential high-capacity H 2 storage media." @default.
• W2759993987 created "2017-10-06" @default.
• W2759993987 creator A5039644353 @default.
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• W2759993987 date "2017-11-01" @default.
• W2759993987 modified "2023-09-27" @default.
• W2759993987 title "Probing hydrogen adsorption behaviors of Ti- and Ni-decorated carbon nanotube by density functional theory" @default.
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• W2759993987 doi "https://doi.org/10.1142/s0219633617500651" @default.
• W2759993987 hasPublicationYear "2017" @default.
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