Hydrogen storage properties of sumanene

•We theoretically investigated adsorption properties of sumanene toward hydrogen molecules.•We used computational approach within density functional theory.•H2 adsorption binding energies are suitable for practical application.•Results indicate physisorption mechanism of H2 adsorption.

Numerous studies associated with carbon-based materials have shown excellent results for the adsorption of important molecules. Bearing in mind that hydrogen is important as an energy source in this paper we investigated the adsorption properties of sumanene toward hydrogen molecules. We used a theoretical and computational approach in the framework of density functional theory. Frontier molecular orbitals, HOMO and LUMO, are visualized and molecular electrostatic potential surfaces are created, in order to locate adsorption places. We determined H2 adsorption binding energies, for which we obtained the applicable results. The adsorption properties of sumanene molecules toward hydrogen molecules were discussed through analysis of the density of states, partial density of states and overlap population density of states. Our results indicate that the sumanene can be very useful in the practical application for storage of hydrogen, which is the basis for its successful energy implementation.

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