Matches in SemOpenAlex for { <https://semopenalex.org/work/W3206917259> ?p ?o ?g. }
- W3206917259 endingPage "40261" @default.
- W3206917259 startingPage "40251" @default.
- W3206917259 abstract "This work reports the reversible hydrogen storage capacities of Li and Na decorated C20 fullerene using dispersion corrected density functional theory calculation. The alkali metal (AM) atoms are found to bind on the C–C bridge position of C20 through non-covalent closed-shell interaction. Their thermodynamic stabilities are verified through HOMO-LUMO gaps and different reactivity descriptors. Each Li and Na atoms decorated on C20 adsorb maximum up to five H2 molecules through Niu-Rao-Jena interaction. The adsorption energy decreases with successive addition of H2 molecules with average binding energy lying in the range of 0.12 eV–0.13 eV. The systems can have a maximum gravimetric density of 13.08 wt% and 10.82 wt% for C20Li4–20H2 and C20Na4–20H2 respectively. ADMP molecular dynamic simulations illustrate the reversibility of adsorbed hydrogen molecules at higher temperature (≧ 300 K). The calculated thermodynamic useable hydrogen capacity shows the room temperature H2 desorption condition of AM decorated C20. Consistent with criteria set by the US-DOE, C20Li4 and C20Na4 can be used as promising hydrogen storage materials." @default.
- W3206917259 created "2021-10-25" @default.
- W3206917259 creator A5045132652 @default.
- W3206917259 creator A5047726363 @default.
- W3206917259 creator A5087958993 @default.
- W3206917259 date "2021-11-01" @default.
- W3206917259 modified "2023-10-16" @default.
- W3206917259 title "Reversible hydrogen storage on alkali metal (Li and Na) decorated C20 fullerene: A density functional study" @default.
- W3206917259 cites W1509721479 @default.
- W3206917259 cites W1597872104 @default.
- W3206917259 cites W1965173894 @default.
- W3206917259 cites W1967328563 @default.
- W3206917259 cites W1969169061 @default.
- W3206917259 cites W1973668139 @default.
- W3206917259 cites W1976060765 @default.
- W3206917259 cites W1976780288 @default.
- W3206917259 cites W1981158529 @default.
- W3206917259 cites W1986465188 @default.
- W3206917259 cites W2002534949 @default.
- W3206917259 cites W2003588268 @default.
- W3206917259 cites W2008708918 @default.
- W3206917259 cites W2023271753 @default.
- W3206917259 cites W2028229457 @default.
- W3206917259 cites W2038124299 @default.
- W3206917259 cites W2047737709 @default.
- W3206917259 cites W2053603758 @default.
- W3206917259 cites W2055024915 @default.
- W3206917259 cites W2073655099 @default.
- W3206917259 cites W2078029441 @default.
- W3206917259 cites W2088673672 @default.
- W3206917259 cites W2091704349 @default.
- W3206917259 cites W2092157292 @default.
- W3206917259 cites W2096747776 @default.
- W3206917259 cites W2108086269 @default.
- W3206917259 cites W2117505045 @default.
- W3206917259 cites W2143981217 @default.
- W3206917259 cites W2260526958 @default.
- W3206917259 cites W2307653205 @default.
- W3206917259 cites W2335637073 @default.
- W3206917259 cites W2414242964 @default.
- W3206917259 cites W2528290666 @default.
- W3206917259 cites W2560509901 @default.
- W3206917259 cites W2573401239 @default.
- W3206917259 cites W2580614213 @default.
- W3206917259 cites W2590531417 @default.
- W3206917259 cites W2605462421 @default.
- W3206917259 cites W2610975746 @default.
- W3206917259 cites W2740732285 @default.
- W3206917259 cites W2773440513 @default.
- W3206917259 cites W2791618092 @default.
- W3206917259 cites W2791849144 @default.
- W3206917259 cites W2793750838 @default.
- W3206917259 cites W2801638673 @default.
- W3206917259 cites W2806237454 @default.
- W3206917259 cites W2905504933 @default.
- W3206917259 cites W2913845429 @default.
- W3206917259 cites W2922138028 @default.
- W3206917259 cites W2943940577 @default.
- W3206917259 cites W2988374881 @default.
- W3206917259 cites W2994647762 @default.
- W3206917259 cites W3007110733 @default.
- W3206917259 cites W3081425268 @default.
- W3206917259 doi "https://doi.org/10.1016/j.ijhydene.2021.09.219" @default.
- W3206917259 hasPublicationYear "2021" @default.
- W3206917259 type Work @default.
- W3206917259 sameAs 3206917259 @default.
- W3206917259 citedByCount "41" @default.
- W3206917259 countsByYear W32069172592022 @default.
- W3206917259 countsByYear W32069172592023 @default.
- W3206917259 crossrefType "journal-article" @default.
- W3206917259 hasAuthorship W3206917259A5045132652 @default.
- W3206917259 hasAuthorship W3206917259A5047726363 @default.
- W3206917259 hasAuthorship W3206917259A5087958993 @default.
- W3206917259 hasConcept C121332964 @default.
- W3206917259 hasConcept C14158195 @default.
- W3206917259 hasConcept C142724271 @default.
- W3206917259 hasConcept C147597530 @default.
- W3206917259 hasConcept C147789679 @default.
- W3206917259 hasConcept C150394285 @default.
- W3206917259 hasConcept C152365726 @default.
- W3206917259 hasConcept C162711632 @default.
- W3206917259 hasConcept C162862793 @default.
- W3206917259 hasConcept C178790620 @default.
- W3206917259 hasConcept C185592680 @default.
- W3206917259 hasConcept C192562407 @default.
- W3206917259 hasConcept C198091228 @default.
- W3206917259 hasConcept C204787440 @default.
- W3206917259 hasConcept C2776910235 @default.
- W3206917259 hasConcept C32909587 @default.
- W3206917259 hasConcept C512968161 @default.
- W3206917259 hasConcept C68044625 @default.
- W3206917259 hasConcept C71924100 @default.
- W3206917259 hasConcept C96278889 @default.
- W3206917259 hasConcept C97355855 @default.
- W3206917259 hasConceptScore W3206917259C121332964 @default.
- W3206917259 hasConceptScore W3206917259C14158195 @default.
- W3206917259 hasConceptScore W3206917259C142724271 @default.
- W3206917259 hasConceptScore W3206917259C147597530 @default.