Arsenene, antimonene and bismuthene as anchoring materials for lithium‐sulfur batteries: A computational study

Abstract

Finding effective anchoring materials for the immobilization of soluble lithium polysulfides to suppress the shuttling effect has become the key to large-scale application of lithium-sulfur (Li-S) batteries. In this work, the potentials of group-VA twodimensional (2D) materials including arsenene, antimonene and bismuthene (As, Sb and Bi monolayers) as Li-S battery cathode anchoring materials were systematically investigated by density functional theory (DFT) calculations. The adsorption energies of sulfur (S 8 ) and various lithium polysulfides (Li 2 S n , n = 8, 6, 4, 2, 1), as well as the diffusion energy barriers for long-chain Li 2 S 4 and Li 2 S 6 on these three monolayers were studied in detail. The calculated moderate adsorption energies of these monolayers to all polysulfides imply that they can effectively inhibit the shuttling effect. The favorable diffusion barriers for Li 2 S 4 and Li 2 S 6 ensure the efficient diffusion of polysulfides on monolayer surface. In addition, these 2D materials can keep a balance between binding strength and the structural integrity of polysulfides. The presented merits demonstrate that As, Sb and Bi monolayers can be the promising cathode anchoring materials to improve performance of Li-S batteries.

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

“…4 monolayers are exothermic, implying the attractive interaction between them. We can see that the binding energies (E b ) of MSi 2 P 4 monolayers with the polysulfides are in the range of 0.81−3.55 eV, growing stronger with increasing lithiation, which is consistent with the evolution trend of E b in previous works 48,49. Considering the solubility of long-chain Li 2 S x in electrolytes, we examine the binding strengths between soluble LiPSs and typical electrolyte solvents (DOL, 1,3dioxolane; DME, 1,2-dimethoxyethane), and the corresponding data are plotted in Figure3a.…”

Surface‐Dependent Electrocatalytic Activity of CoSe2 for Lithium Sulfur Battery

“…[16] This offers a promising approach for controlling the surface structure of CoSe 2 and thereby the electrocatalytic activity. Besides, compared with the intensive theoretical works on the two-dimensional (2D) host materials, [17][18][19][20][21] heterojunctions, [22][23][24][25][26] single-atom catalytic effects, [27,28] surface modification, [20,29] and heteroatoms doping [30] for Li-S batteries, theoretical studies on the surface-dependent redox electrochemical performance for bulk materials for Li-S batteries are scarce.…”

Oxygen-doped antimonene monolayer as a promising anchoring material for lithium–sulfur batteries: a first-principles study

“…While pre-vious research has demonstrated its effectiveness as an electrode material for LIBs 53 and sodium-ion batteries, 54 recent studies have explored its potential for Li-S batteries. 44,49 However, pristine antimonene exhibits only weak to moderate adsorption capabilities of anchoring lithium pol-ysuldes in Li-S batteries. 44 To overcome this limitation, researchers have turned to doping strategies, with vanadium, tin, and selenium dopants showing promis-ing results through atom substitution.…”

“…SiC 2 , 39 V 2 CS 2 , 40 Ti 2 C 41 ) and monoelemental two-dimensional materials ( e.g. borophene, 42 phosphorene, 43 arsenene, 44 and bismuthene 44 ). Many of them exhibit weak interactions with lithium polysulfides.…”

“…44,49 However, pristine antimonene exhibits only weak to moderate adsorption capabilities of anchoring lithium pol-ysuldes in Li-S batteries. 44 To overcome this limitation, researchers have turned to doping strategies, with vanadium, tin, and selenium dopants showing promis-ing results through atom substitution. 49 Nevertheless, concerns remain about the strength of adsorption and potential detachment of the adsorbed polysuldes from the doped an-choring material.…”