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Sumanene: An Efficient Pi-Bowl for Dihydrogen Storage

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dc.contributor.author Della, T D
dc.contributor.author Suresh, C H
dc.date.accessioned 2018-03-23T04:56:43Z
dc.date.available 2018-03-23T04:56:43Z
dc.date.issued 2018-02-01
dc.identifier.citation Physical Chemistry Chemical Physics, 20(9):6227-6235 en_US
dc.identifier.uri http://10.10.100.66:8080/xmlui/handle/123456789/3015
dc.description.abstract Density functional theory calculations at the M06L/6-311++G(d,p) level show that sumanene (Su), a polycyclic aromatic p-bowl, and its anionic forms possess high dihydrogen binding affinity. The dihydrogen rich systems such as Su(H2)40, Su (H2)40, and Su2 (H2)40 show interaction energy (Eint) values of 51.7, 63.0 and 87.6 kcal mol 1, respectively. The ion-pair complexes of anionic, dianionic and trianionic sumanenes with K+ also have a significant H2 binding capacity with Eint values of 61.6 kcal mol 1 for Su K+(H2)47, 77.1 kcal mol 1 for Su2 (K+)2(H2)51 and 132.6 kcal mol 1 for Su3 (K+)3(H2)51. The charge delocalization in the complex increases substantially with an increase in the amount of H2 adsorbed, which parallels with a declining trend in the magnitude of the molecular electrostatic potential (MESP) minimum (Vmin) for Su, Su , Su2 , Su K+, Su2 (K+)2, and Su3 (K+)3. Also, using quantum theory of atoms in molecules (QTAIM) analysis, sumanene H2 noncovalent interactions and secondary dihydrogen interactions within the complex are established by locating bond critical points (bcp). The structured network of noncovalent bonds in the complex accounts for the stability of the complex. Further, by replacing K+ with lighter metals such as Li+ or Na+, a 66–74% increase in Eint is observed for anion-M+ and dianion-(M+)2 ion pairs. Our results prove that sumanene systems possess significant dihydrogen binding affinity, which can be employed in developing efficient hydrogen storage systems. en_US
dc.language.iso en en_US
dc.publisher Royal Society of Chemistry en_US
dc.title Sumanene: An Efficient Pi-Bowl for Dihydrogen Storage en_US
dc.type Article en_US


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    Journal Articles authored by NIIST researchers published in 2018

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