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• W2021845294 abstract "The hydrogen storage (H-storage) capacity of alkali (Li + , Na + and K + ) and alkaline earth metal ion (Mg 2+ and Ca 2+ ) doped cubane, cyclohexane and adamantane has been investigated using Density Functional Theory (DFT) based M05-2X functional employing 6-31+G∗∗ basis set. The adsorption of number of H 2 molecules on the metal ion doped complexes depends on ionic radii and charge of the metal ions. Among the 15 complexes investigated in this study, Mg 2+ ion doped cubane, cyclohexane and adamantane complexes have higher H-storage capacity when compared to other complexes. The calculated binding energy (BE) of 5H 2 @Cub-Mg 2+ complex is 46.85 kcal/mol with binding energy per H 2 molecule (BE/nH 2 ) of 9.37 kcal/mol. The corresponding gravimetric density of the complexes is 7.3 wt%. In the case of 4H 2 @Cyc-Mg 2+ complex, the BE is 32.19 kcal/mol (BE/nH 2 is 8.05 kcal/mol with 6.9 wt% in gravimetric density). The Adm-Mg 2+ complexes adsorb 4H 2 molecules with BE of 33.33 kcal/mol, the BE of per H 2 molecule is 8.33 kcal/mol. The corresponding gravimetric density of the complex is around 4.8 wt%, respectively. A new linker modified MOP-9 has been constructed based on the results and their H-storage capacity has also estimated. • To determine the H-storage capacities of cubane, cyclohexane and adamantane. • To assess the role of metal ions and their oxidation state in H-storage applications. • To design new metal-organic polyhedra (MOP) based on the results." @default.
• W2021845294 created "2016-06-24" @default.
• W2021845294 creator A5029695620 @default.
• W2021845294 creator A5064261512 @default.
• W2021845294 date "2014-02-01" @default.
• W2021845294 modified "2023-10-13" @default.
• W2021845294 title "Hydrogen storage capacity of alkali and alkaline earth metal ions doped carbon based materials: A DFT study" @default.
• W2021845294 cites W1493943931 @default.
• W2021845294 cites W1965437736 @default.
• W2021845294 cites W1966459357 @default.
• W2021845294 cites W1967755356 @default.
• W2021845294 cites W1969513052 @default.
• W2021845294 cites W1970014500 @default.
• W2021845294 cites W1971079087 @default.
• W2021845294 cites W1972281788 @default.
• W2021845294 cites W1972594214 @default.
• W2021845294 cites W1975501285 @default.
• W2021845294 cites W1976780288 @default.
• W2021845294 cites W1989293511 @default.
• W2021845294 cites W1989896216 @default.
• W2021845294 cites W1996819016 @default.
• W2021845294 cites W1997531531 @default.
• W2021845294 cites W1999908724 @default.
• W2021845294 cites W2001037711 @default.
• W2021845294 cites W2008144139 @default.
• W2021845294 cites W2009392824 @default.
• W2021845294 cites W2009587949 @default.
• W2021845294 cites W2010794429 @default.
• W2021845294 cites W2011448647 @default.
• W2021845294 cites W2014300222 @default.
• W2021845294 cites W2019912934 @default.
• W2021845294 cites W2021884928 @default.
• W2021845294 cites W2022085591 @default.
• W2021845294 cites W2028210348 @default.
• W2021845294 cites W2033059293 @default.
• W2021845294 cites W2043284389 @default.
• W2021845294 cites W2044944060 @default.
• W2021845294 cites W2045636795 @default.
• W2021845294 cites W2049145344 @default.
• W2021845294 cites W2049648774 @default.
• W2021845294 cites W2049834760 @default.
• W2021845294 cites W2051858451 @default.
• W2021845294 cites W2052603970 @default.
• W2021845294 cites W2053176836 @default.
• W2021845294 cites W2053541418 @default.
• W2021845294 cites W2053968133 @default.
• W2021845294 cites W2069649867 @default.
• W2021845294 cites W2071648920 @default.
• W2021845294 cites W2073402336 @default.
• W2021845294 cites W2075913914 @default.
• W2021845294 cites W2076633708 @default.
• W2021845294 cites W2080884349 @default.
• W2021845294 cites W2084598014 @default.
• W2021845294 cites W2086225258 @default.
• W2021845294 cites W2090532065 @default.
• W2021845294 cites W2091704349 @default.
• W2021845294 cites W2093810942 @default.
• W2021845294 cites W2095948981 @default.
• W2021845294 cites W2103591907 @default.
• W2021845294 cites W2107473707 @default.
• W2021845294 cites W2109108239 @default.
• W2021845294 cites W2109384389 @default.
• W2021845294 cites W2132369654 @default.
• W2021845294 cites W2134296735 @default.
• W2021845294 cites W2142699453 @default.
• W2021845294 cites W2143177329 @default.
• W2021845294 cites W2148941593 @default.
• W2021845294 cites W2163535530 @default.
• W2021845294 cites W2307653205 @default.
• W2021845294 cites W2314392231 @default.
• W2021845294 cites W2315900752 @default.
• W2021845294 cites W2320597467 @default.
• W2021845294 cites W2322881967 @default.
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• W2021845294 doi "https://doi.org/10.1016/j.ijhydene.2013.11.075" @default.
• W2021845294 hasPublicationYear "2014" @default.
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