Double-active-site enables 2D B2S and B2S3 catalyst with suppressed shuttle effect and improved polysulfides redox kinetics in lithium-sulfur batteries: A first-principles study

Highly Conductive and Stable Two-Dimensional WC4 Acting as an Efficient Anode Material for Alkali-Metal Ion Batteries: Insight from DFT

“…Along the path-i, our calculations reveal activation energy barriers of 0.76/0.17/0.22 eV for Li/Na/K migration, whereas the calculated barriers for Li/Na/K are in the range of 0.081–0.55 eV via path-ii. It is seen that the low diffusion barrier energy of WC 4 is about 0.08 eV, which is much lower than the graphitic anode material, i.e., 0.35–0.40 eV. , Moreover, we compare our results with some renowned Li/Na/K host materials with their low energy barriers such as Li 0.11 AlC (0.78), Li 0.125 B 2 S (0.43), Na 0.027 C 6 B 4 (0.123), and K 0.11 SnC (0.17). ,− …”

Transition Metal-Doped Boron Phosphide Monolayer in Lithium–Sulfur Batteries with Anchoring Ability and Catalytic Performance: A First-Principles Study

“…The final step, converting Li 2 S 2 to Li 2 S, is accompanied by an absorption energy of 0.35 eV for the Sc-BP substrate, 0.36 eV for the Ti-BP substrate, and 0.33 eV for the V-BP substrate. In this process, it is apparently superior to without substrates (0.96 eV), graphene (1.07 eV), Co–N/G (0.71 eV), B 2 S (0.56 eV), and PdNi@ND-C 3 N 4 (0.48 eV) . For the h-BP monolayer, its catalytic performance is equally ascertained; the detailed information is shown in the Supporting Information.…”

“…Therefore, the doping of transition metal atoms enhances the immobilization capability of the substrate to the S 8 /Li 2 S n molecules. Compared with the adsorption energies of soluble LiPSs on the surface of B 2 S (−0.98 to −3.57 eV), PtTe (−1.68 to −3.34 eV), PN (−0.97 to −3.78 eV), and Ti 3 C 2 O 2 /Ti 3 C 2 S 2 (−2.0 to −4.45 eV), TM-BP substrates exhibit a suitable adsorption intensity, which can adsorb soluble LiPSs and inhibit their shuttle effect.…”

First‐Principles Investigations to Evaluate NiCl2/NiF2 as Cycle‐Catalyzed Electrolyte Additives to Improve Li–S Batteries’ Performance

“…At this time, catalysis is introduced into the electrolyte additives. [ 20–22 ] Rahul Jayan et al [ 23 ] proposed a mechanism scheme of sulfur oxidation reduction cycle promoted by homogeneous TiCp 2 catalyst. During discharge, TiCp 2 has a higher chemical affinity for LiPSs than 1,2‐dimethoxy‐ethane (DME), resulting in the formation of TiCp 2 @LiPSs clusters and contributing to the overall sulfur reduction reaction dynamics of the LSB.…”

“…At this time, catalysis is introduced into the electrolyte additives. [20][21][22] Rahul Jayan et al [23] proposed a mechanism DOI: 10.1002/ente.202201110…”