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- W2019912934 abstract "The hydrogen storage (H-storage) capacity of various boranes and alanes have been investigated using density functional theory (DFT) based M05-2X method employing 6–31+G** basis set. The changes in the H-storage capacities of borane and alane upon substitution of antipodal atoms in the cages by C, Si, and N have also been investigated. It is found from the calculations that a maximum of 20 H2 molecules can be adsorbed on the deltahedron faces of these cages. The maximum gravimetric density has been observed for boranes when compared to alanes. The H-storage capacity of closo-borane dianion [B12H12]2−, monocarborane [CB11H12]1−, dicarborane [C2B10H12], and closo-azaborane [NB11H12] cages is almost similar (∼22 wt.%). Among these cages, BBB dianion show higher binding energy (BE) and BE per H2 molecule (BE/nH2) which are 181.06 and 9.03 kJ/mol, respectively. In the case of alanes, dicarbalane [C2Al10H12] has maximum H-storage capacity of 11.6 wt.%. Based on these findings, a new MOF with carborane (MOF-5CC) as linker has been designed. The calculation on the new MOF-5BCC reveals that it has H-storage capacity of 6.4 wt.% with BE/nH2 of 3.02 kJ/mol." @default.
- W2019912934 created "2016-06-24" @default.
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- W2019912934 creator A5042433066 @default.
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- W2019912934 creator A5064261512 @default.
- W2019912934 date "2012-06-01" @default.
- W2019912934 modified "2023-09-24" @default.
- W2019912934 title "Density functional studies on the hydrogen storage capacity of boranes and alanes based cages" @default.
- W2019912934 cites W1521419108 @default.
- W2019912934 cites W1964050614 @default.
- W2019912934 cites W1969513052 @default.
- W2019912934 cites W1970127494 @default.
- W2019912934 cites W1971346917 @default.
- W2019912934 cites W1972594214 @default.
- W2019912934 cites W1973099108 @default.
- W2019912934 cites W1973199482 @default.
- W2019912934 cites W1973687047 @default.
- W2019912934 cites W1975501285 @default.
- W2019912934 cites W1975778635 @default.
- W2019912934 cites W1976780288 @default.
- W2019912934 cites W1977571187 @default.
- W2019912934 cites W1979274575 @default.
- W2019912934 cites W1981012974 @default.
- W2019912934 cites W1981158529 @default.
- W2019912934 cites W1981799134 @default.
- W2019912934 cites W1985801056 @default.
- W2019912934 cites W1989293511 @default.
- W2019912934 cites W1990633449 @default.
- W2019912934 cites W1996819016 @default.
- W2019912934 cites W2000221096 @default.
- W2019912934 cites W2000588410 @default.
- W2019912934 cites W2001014236 @default.
- W2019912934 cites W2002829168 @default.
- W2019912934 cites W2007395042 @default.
- W2019912934 cites W2008144139 @default.
- W2019912934 cites W2008624509 @default.
- W2019912934 cites W2009392824 @default.
- W2019912934 cites W2011448647 @default.
- W2019912934 cites W2011460312 @default.
- W2019912934 cites W2011604530 @default.
- W2019912934 cites W2014300222 @default.
- W2019912934 cites W2018146979 @default.
- W2019912934 cites W2021577233 @default.
- W2019912934 cites W2021834633 @default.
- W2019912934 cites W2022331022 @default.
- W2019912934 cites W2028210348 @default.
- W2019912934 cites W2030915403 @default.
- W2019912934 cites W2035519001 @default.
- W2019912934 cites W2039691813 @default.
- W2019912934 cites W2039864454 @default.
- W2019912934 cites W2045180256 @default.
- W2019912934 cites W2045382585 @default.
- W2019912934 cites W2049541689 @default.
- W2019912934 cites W2051858451 @default.
- W2019912934 cites W2052980587 @default.
- W2019912934 cites W2053968133 @default.
- W2019912934 cites W2058423071 @default.
- W2019912934 cites W2060438400 @default.
- W2019912934 cites W2061081955 @default.
- W2019912934 cites W2070254672 @default.
- W2019912934 cites W2070947251 @default.
- W2019912934 cites W2075913914 @default.
- W2019912934 cites W2077851547 @default.
- W2019912934 cites W2079492456 @default.
- W2019912934 cites W2079819807 @default.
- W2019912934 cites W2080932593 @default.
- W2019912934 cites W2083222334 @default.
- W2019912934 cites W2084666059 @default.
- W2019912934 cites W2085959777 @default.
- W2019912934 cites W2087999917 @default.
- W2019912934 cites W2089848237 @default.
- W2019912934 cites W2091619274 @default.
- W2019912934 cites W2093159957 @default.
- W2019912934 cites W2095948981 @default.
- W2019912934 cites W2103902340 @default.
- W2019912934 cites W2115703802 @default.
- W2019912934 cites W2123867295 @default.
- W2019912934 cites W2131046065 @default.
- W2019912934 cites W2145624705 @default.
- W2019912934 cites W2148844317 @default.
- W2019912934 cites W2148941593 @default.
- W2019912934 cites W2155586635 @default.
- W2019912934 cites W2160079761 @default.
- W2019912934 cites W2160155183 @default.
- W2019912934 cites W2163570001 @default.
- W2019912934 cites W2171445884 @default.
- W2019912934 cites W2315598879 @default.
- W2019912934 cites W2325781625 @default.
- W2019912934 cites W2329898184 @default.
- W2019912934 cites W2333226556 @default.
- W2019912934 cites W2344816911 @default.
- W2019912934 cites W2521390837 @default.
- W2019912934 cites W2858547974 @default.
- W2019912934 doi "https://doi.org/10.1016/j.ijhydene.2012.03.070" @default.
- W2019912934 hasPublicationYear "2012" @default.
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