Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties

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Наслов волумена
Royal Society of Chemistry, United Kingdom
We have investigated the influence of the sumanene modifications to the adsorption properties towards hydrogen molecule. Benzylic positions of sumanene were substituted with boron and nitrogen atoms, which changed its hydrogen storage properties. H2 binding energies have been calculated with LMP2, DFT and DFT-D3 approaches with several exchange-correlation functionals and the results indicate physisorption mechanism. The physisorption was confirmed by fragment analysis and a special attention was paid to the noncovalent interactions. All non-covalent interactions, based on reduced density gradient surfaces, have been identified and calculated, for better understand of adsorption mechanism. Also the significance of charge separation by inducing boron and nitrogen atoms was emphasized and a special attention was paid to the z-component of dipole moment of sumanene derivatives.
Кључне речи
Sumanene, Hydrogen adsorption, Physisorption, Reduced density gradient (RDG), Non-covalent interactions, Fragment analysis