Functionalized Mo2B2 MBenes: Promising anchoring and electrocatalysis materials for Lithium-Sulfur battery

Monolayer MSi2P4 (M = V, Nb, and Ta) as Highly Efficient Sulfur Host Materials for Lithium–Sulfur Batteries

“…The decreased R vdW for low-order Li 2 S x clusters, especially Li 2 S ( R vdW < 0.38), indicates dominant chemical interactions between the Li 2 S 2 /Li 2 S and MSi 2 P 4 monolayers, which are the origin of stronger binding strengths of Li 2 S 2 /Li 2 S with the substrates. The observed R vdW characteristics of the polysulfides absorbed on MSi 2 P 4 monolayers are similar to other transition-metal compounds. ,, …”

“…It is seen that the changing trend of the R vdW is almost contrary to that of E b as the lithiation process proceeds, that is, vdW physical interactions gradually decrease with lithiation and reach a monolayers are similar to other transition-metal compounds. 44,53,54 To assess the nature of the interactions between the LiPS and MSi 2 P 4 monolayers, we perform the differential charge density analysis by the following equation…”

A Rising 2D Star: Novel MBenes with Excellent Performance in Energy Conversion and Storage

“…In addition, the anchoring effect of the material may need to be considered when selecting a suitable material for LSBs. Xiao et al [ 249 ] believed that Mo 2 B 2 surface functionalization can obtain appropriate anchoring energy to inhibit the shuttle effect in LSBs, and can be further modified by adjusting surface groups. At the same time, further electronic structure results showed that the functionalized MBenes still show good electronic conductivity after LiPSs adsorption, which provides an electronic pathway to stimulate the redox electrochemistry of LiPSs.…”

Molybdenum‐Based Catalytic Materials for Li–S Batteries: Strategies, Mechanisms, and Prospects

“…Recently, the anchoring and electrocatalysis of Mo borides were extensively studied for Li–S batteries by density functional theory, [ 94 ] as shown in Figure 11d, the catalytic performance on the discharge reactions was evaluated by calculating the Gibbs free energy diagrams of S 8 and a series LiPSs on Mo 2 B 2 O 2 and Mo 2 B 2 F 2 . The reduction of S 8 to Li 2 S 8 on both Mo 2 B 2 O 2 and Mo 2 B 2 F 2 is exothermic with remarkable energy downhills of 5.325 and 3.055 eV, respectively, suggesting fast kinetics.…”

“…Recently, the anchoring and electrocatalysis of Mo borides were extensively studied for Li-S batteries by density functional theory, [94] as shown in Figure 11d, the catalytic performance on the discharge reactions was evaluated by calculating the Gibbs free energy diagrams of S Mo phosphides have similar metallic properties to Mo carbides, except that phosphorus (P) has a much lower electronegativity than that of carbon, which allows Mo phosphides to more efficiently catalyze LiPSs conversion. In turn, oxide coating more readily occurs on Mo phosphides surface than on Mo carbides, thus, surface protection for Mo phosphides catalytic materials should be considered.…”