Exploration of experimentally feasible α-AsP as promising sulfur host material with superior electrochemic features for lithium-sulfur battery

[Display omitted] •We explored α-AsP as a promising sulfur host material for Li-S battery.•Polysulfides can well maintain geometrical characteristics of isolated ones during reaction processes.•α-AsP can exhibit a good anchoring ability for suppression of shuttle effect.•α-AsP can be served as a bifunctional catalyst for high conversion efficiencies.•α-AsP can provide a platform for rapid Li ion diffusion. Lithium-sulfur (Li-S) battery has become an ideal energy storage system due to high energy density and theoretical specific capacity. For the application of such a technique, a key is to find out a suitable sulfur host material. In this work, we, via examinations of 372 possible polysulfide@α-AsP configurations based on density functional theory (DFT), evaluated the potential of experimentally synthesized two-dimensional (2D) α-AsP structure as a promising sulfur host material of Li-S battery. Interestingly, we, revealed that polysulfides, that are caught on α-AsP substrate, can well maintain geometrical characteristics of isolated ones. Furthermore, some enthralling electrochemic features were revealed: (a) Adsorption energies of soluble polysulfides on α-AsP are lower than those on 1,2-dimethoxyethane (DME) and 1,3-dioxolane (DOL), which enables α-AsP to exhibit a good anchoring ability for the suppression of shuttle effect; (b) In particular, low rate-limiting barrier of 0.50 eV of sulfur reduction reaction (SRR) and low Li2S decomposition barrier of 0.70 eV were demonstrated, which renders α-AsP to be a bifunctional catalyst for high conversion efficiencies; (c) In addition, we also observed that α-AsP can provide a platform for rapid Li ion diffusion with a low energy barrier of 0.15 eV, which further facilitates charging/discharging processes of Li-S battery. Our findings disclose a feasible sulfur host material with superior electrochemic features for high-performance Li-S battery.