Abstract Using density functional theory calculations, we have investigated the influence of nitrogen doping in buckybowls on lithium polysulfide adsorption. Nitrogen doping in the edges of buckybowls increases the bowl depth than in the hub position. Buckybowls with pyridinic nitrogen holds lithium polysulfides with higher adsorption energies. Besides, the deeper bowl depth enhances the adsorption of lithium polysulfides. Bowl to bowl inversion is observed during the interaction with lithium polysulfides. 2?N-Pyridinic-azacorannulene exhibits better lithium polysulfide adsorption than all other 2D surfaces due to lower chemical hardness and higher bowl depth. The inference obtained in the present study can help design better scaffold material for lithium polysulfide adsorption.Graphical abstract
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