Sumanene is an aromatic hydrocarbon that can be modified to increase binding affinity for dihydrogen, making it a potential system for dihydrogen storage. This is significant since dihydrogen is a byproduct of several chemical reactions, including the electrolysis of sodium chloride solution during the production of commercial grade chlorine. Current research surrounding the use of sumanene for dihydrogen storage demonstrates its effectiveness at bonding dihydrogen when metal ions such as K<sup>+ </sup>are added to dianionic and trianionic sumanene. Avogadro, a cross-platform molecular editor, and MOPAC were used for computational analysis to determine the binding energy between modified sumanene and dihydrogen. Binding energy was calculated by subtracting the final heat of formation (ΔH°) of modified sumanene and ΔH° of dihydrogen (-0.26902 KCAL/MOL) from the ΔH° of the sumanene + H<sub>2</sub> reaction. All ΔH° values were calculated in vacuo. The modifications of sumanene included the addition of alkyl chains of variable length, the substitution of hydrogens with the halogens F, Cl, and Br, and the nonmetals N, and O. Binding energy values for sumanene and tri-chlorinated, tri-brominated, and tri-iodinated sumanene were -2.14, -2.53, -2.64, and -2.57 kcal/mol respectively. Interestingly, the combined addition of alkyl chain and N produced binding energy values that were twice as much as other systems at -5.03 kcal/mol, showing that addition of alkyl chain and nonmetals does significantly improve binding energy between sumanene and dihydrogen.

Sumanene modification for improved dihydrogen storage

ACS Spring 2022

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