Superior Anchoring of Sodium Polysulfides to the Polar C2N 2D Material: A Potential Electrode Enhancer in Sodium–Sulfur Batteries

• DOI: 10.1021/acs.langmuir.0c02616
• Publication Date: 2020-10-23T20:48:55Z
• Authors: Muhammad Sajjad; Tanveer Hussain; Nirpendra Singh; J. Andreas Larsson
• Keywords: 02 engineering and technology; 0210 nano-technology; 01 natural sciences; 7. Clean energy; 0104 chemical sciences

Despite the high theoretical specific energy in rechargeable sodium–sulfur batteries, shuttle effect severely hampers its capacity and reversibility, which could be overcome by introducing an anchoring material. We, herein, use first-principles calculations to study low-cost, easily synthesized, environmentally friendly, stable two-dimensional polar nitrogenated holey graphene (C2N) nonpolar polyaniline (C3N) investigate their performance as materials mechanism behind binding identify best candidate improve of batteries. We gain insight into interaction, including lowest-energy configurations, energies, nature, charge transfer, electronic properties. Sodium primarily contributes with nanosheets, is accordance characteristics materials. polysulfides (NaPSs) S8 cluster adsorb at pores C2N, where there are six electron lone pairs, one for each N atom. The C2N binds NaPSs much strongly than C3N. In contrast C3N, population substantially modifies adsorbing on a substantial transfer from sulfur atoms. calculated work function 6.04 eV pristine comparable previously reported values, decreases adsorption formed battery discharging. suggest that inclusion electrodes also issue poor conductivity.