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 two-dimensional (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 sulphur (S8) and various lithium polysulfides (Li2Sn, n = 8, 6, 4, 2, 1), as well as the diffusion energy barriers for long-chain Li2S4 and Li2S6 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 Li2S4 and Li2S6 ensure the efficient diffusion of polysulfides on monolayer surface. In addition, these 2D materials can keep a balance between the 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 the performance of Li-S batteries.

Review on recent advances in two‐dimensional nanomaterials‐based cathodes for lithium‐sulfur batteries

“…165 In addition to borophene and phosphorene, other single-element Xenes have also attracted researchers' attention, such as silicene 166 arsenene, antimonene, bismuthene. 167 Unfortunately, most research of Xenes' applications in batteries remains theoretical, which may be due to the complex preparation process and high cost of Xenes. However, with properties like graphene, the potentials of Xenes 2D materials as LSBs cathode materials are obvious.…”