Effect of boron doping in sumanene frame toward hydrogen physisorption: A theoretical study

• ZPE and BSSE-corrected interaction energies were calculated for 26 sumanene isomers.
• Isomers are'nt perturbed significantly after adsorption so process is physisorption.
• Position of boron atoms in frame of sumanene affects on interaction energies.
• Rim–rim and hub–hub categories are the best and the worst classes of isomers.
• There is no significant contribution of H2 molecules to the HOMO and LUMO.

Because of carbon-based materials have shown excellent results for the adsorption of hydrogen as an energy source, in this study, adsorption properties of 26 boron disubstituted sumanene isomers were investigated using MP2/6-311++G(d,p)//B3LYP/6-31+G(d) level of theory. The influence of sumanene modifications on its adsorption properties towards the hydrogen molecule was evaluated and zero point energy (ZPE) and basis set superposition error (BSSE) corrections were applied to calculate interaction energies (IE). Molecular electrostatic potential (MEP) surfaces were also employed to better understanding the adsorption sites and additional details about adsorption. The adsorption properties were discussed by using density of states (DOS), projected density of states (PDOS), overlap population density of states (OPDOS) and natural bond orbital (NBO) analysis. Stability and reactivity, natural population analysis (NPA), dipole moment, HOMO–LUMO gap (HLG) and bowl depth of the isomers were discussed and temperature effects on the interaction energy were evaluated. The results indicate a physisorption mechanism and insignificant perturbation of isomers after adsorption. Also, respect to position of boron atoms in frame of sumanene, interaction energy increases or decreases in comparison with pristine sumanene. The best and the worst isomers and the best and the worst classes of isomers were proposed for future experimental studies.

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