Synergistically boosting the anchoring effect and catalytic activity of MXenes as bifunctional electrocatalysts for sodium–sulfur batteries by single-atom catalyst engineering

Abstract

MXenes based sulfur hosts have attracted enormous attention in room temperature sodium-sulfur (RT Na-S) batteries due to their strong affinity towards soluble sodium polysulfides (NaPSs). However, their electrocatalytic performance needs...

Theoretical insights into single-atom catalysts for improved charging and discharging kinetics of Na–S and Na–Se batteries

“…However, Na 2 Se 8 exhibits a larger adsorption energies than Na 2 S 8 . Among the SACs studied in this work, Fe@rg-C 3 N 4 presents the strongest interaction for both Na-pSs and Na-pSes, with adsorptions energies surpassing numerous previously reported 2D sulfur hosts like graphene, 64 MXenes, 65 VS 2 , 66 and As 2 S 3 . 67 Additionally, we have also computed the adsorption energy for Na 2 X 3 species on pristine, reduced g-C 3 N 4 , and Fe SAC as shown in Fig.…”

“…S11 †. The interaction energies (0.58–0.81 eV) 65 between Na–pXs and DOL/DME are significantly lower than the adsorption energies (1.65–3.83 eV) of Na–pXs on SACs, suggesting that these SACs can effectively preclude Na–pXs shuttling in Na–S and Na–Se batteries.…”

Theoretical investigation of synergistically boosting the anchoring and electrochemical performance of lithiophilic/sulfiphilic transition metal carbides for lithium–sulfur batteries

“…The results are consistent with the previous research, which indicated that the interaction between sulfur-containing species and the anchoring materials could be dramatically enhanced by introducing TMs. 61,62 In summary, the improved interaction of non-polar (001) surfaces was attributed to lithiophilic and sulfiphilic characteristics of TMCs (i.e. the co-formation of S-TM and Li-C interaction).…”

Two-dimensional NiCl2 monolayers as a promising multifunctional anchoring material in sodium–sulfur batteries

“…28 Interestingly, the discovery of graphene spurred considerable interest in the usage of two-dimensional (2D) materials with unique structures and excellent remarkable properties as AMs for metal-sulfur batteries. [29][30][31][32] In this context, functionalized graphene, 33 C 2 N, 34 MXenes, [35][36][37] single-atom catalysts supported by 2D nanomaterials, [38][39][40] vanadium disulfide monolayers, 21 and doped borophosphene 22 have been proposed as sulfur hosts for Na-S batteries.…”