Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteries
Artikel i vetenskaplig tidskrift, 2020

The emergence of compact lithium-sulfur (Li-S) batteries with improved performances is becoming one of the most desirable aspects of future energy technologies. Beyond Li-ion batteries, Li-S is of great relevance to follow as it adapts to the specificity of each application. It is among the most suitable elements for high-performance energy storage systems, given its high theoretical capacity (1674 mA h g(-1)) and energy density (2600 W h kg(-1)) relative to Li-ion batteries (300 W h kg(-1)). Nevertheless, the high-cell polarization and the shuttle effect constitute an enormous challenge toward the concrete applications of Li-S batteries. In the framework of this work, density functional theory calculations have been carried out to analyze the potential of h-BAs nanosheets as a promising host material for Li-S batteries. Binding and electronic characteristics of lithium polysulfides (LiPSs) adsorbed on h-BAs surface have been explored. Reported findings highlight the potential of the hBAs monolayer as a moderate host material, given that the binding energies of different LiPSs vary from 0.47 to 3.55 eV. More detailed analysis of the complex binding mechanisms is carried out by investigating the components of van der Waals physical/chemical interactions. The defected surface of the h-BAs monolayer has optimum binding energies with LiPSs for Li-S batteries. All these findings provide valuable insights into the binding and electronic characteristics of the h-BAs monolayer as a moderate host material for Li-S batteries.

nudge-elastic band

boron arsenide



lithium polysulfides

shuttle effect


Nabil Khossossi

Uppsala universitet

Université Moulay Ismail

Pritam Kumar Panda

Uppsala universitet

Deobrat Singh

Uppsala universitet

Vivekanand Shukla

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Yogendra Kumar Mishra

Syddansk Universitet

Ismail Essaoudi

Université Moulay Ismail

Abdelmajid Ainane

Max Planck Inst Phys Complexer Syst

Uppsala universitet

Université Moulay Ismail

Rajeev Ahuja

Kungliga Tekniska Högskolan (KTH)

Uppsala universitet


2574-0962 (ISSN)

Vol. 3 8 7306-7317


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Teoretisk kemi



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