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- W3087988215 abstract "Inspired by the TM−N4 coordination environment in single-atom catalysts, four novel TM-decorated B24N24 (TM = Sc, Ti) fullerenes with six TM−N4 or TM−B4 units are designed. Molecular dynamic simulations confirm that the four TM6B24N24 fullerenes are thermodynamically stable. Their hydrogen storage properties were investigated using density functional theory calculations. Sc/Ti atoms bind to the N4/B4 cavities with an average interaction energy of 6.30–11.96 eV. Hence, the problem of clustering can be avoided. 36H2 could be adsorbed with average hydrogen adsorption energies of 0.18–0.55 eV. The lowest hydrogen desorption temperatures at atmospheric pressure for Sc6B24N24(N4)–36H2, Sc6B24N24(B4)–36H2, Ti6B24N24(N4)–36H2, and Ti6B24N24(B4)–36H2 are 255 K, 318 K, 243 K, and 408 K, respectively. The maximum hydrogen gravimetric densities of the Sc6B24N24 and Ti6B24N24 systems are 7.74 wt% and 7.50 wt%, respectively. Therefore, the novel Sc6B24N24 and Ti6B24N24 could be suitable as potential hydrogen storage materials at ambient temperature." @default.
- W3087988215 created "2020-10-01" @default.
- W3087988215 creator A5046242229 @default.
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- W3087988215 creator A5089859351 @default.
- W3087988215 creator A5091290560 @default.
- W3087988215 date "2020-11-01" @default.
- W3087988215 modified "2023-10-18" @default.
- W3087988215 title "Investigation of hydrogen storage on Sc/Ti-decorated novel B24N24" @default.
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- W3087988215 doi "https://doi.org/10.1016/j.ijhydene.2020.09.019" @default.
- W3087988215 hasPublicationYear "2020" @default.
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