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

Abstract

We investigate the influence of sumanene modifications on its adsorption properties towards thehydrogen molecule. The benzylic positions of sumanene were substituted with boron and nitrogenatoms, which changed its hydrogen storage properties. H2 binding energies were calculated usingthe LMP2, DFT and DFT-D3 approaches with several exchange–correlation functionals and the resultsindicate a physisorption mechanism. Physisorption was confirmed by fragment analysis and specialattention was paid to non-covalent interactions. All non-covalent interactions, based on reduced densitygradient surfaces, were identified and calculated for better understanding of the adsorption mechanism.Moreover, the significance of charge separation by inducing boron and nitrogen atoms is emphasizedand special attention is paid to the z-component of the dipole moment of sumanene derivatives.