The selection of a suitable two dimensional anode material is one of the key steps in the development of alkali metal ion batteries to achieve superior performance with an ultrahigh rate of charging/discharging capability.

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Thermodynamics and electronic investigations of Li/Na-functionalized BP monolayer reveals that it may operate as an attractive basis material for hydrogen storage applications.

Nowadays, secondary batteries based on sodium (Na), potassium (K), and magnesium (Mg) stimulate curiosity as eventually high-availability, nontoxic, and eco-friendly alternatives of lithium-ion batteries (LIBs). Against this background, a spate of studies has been carried out over the past few years on anode materials suitable for post-lithium-ion battery (PLIBs), in particular sodium-, potassium- and magnesium-ion batteries. Here, we have consistently studied the efficiency of a 2D α-phase arsenic phosphorus (α-AsP) as anodes through density functional theory (DFT) basin-hopping Monte Carlo algorithm (BHMC) and ab initio molecular dynamics (AIMD) calculations. Our findings show that α-AsP is an optimal anode material with very high stabilities, high binding strength, intrinsic metallic characteristic after (Na/K/Mg) adsorption, theoretical specific capacity, and ultralow ion diffusion barriers. The ultralow energy barriers are found to be 0.066 eV (Na), 0.043 eV (K), and 0.058 eV (Mg), inferior to that of the widely investigated MXene materials. During the charging process, a wide (Na+/K+/Mg2+) concentration storage from which a high specific capacity of 759.24/506.16/253.08 mAh/g for Na/K/Mg ions was achieved with average operating voltages of 0.84, 0.93, and 0.52 V, respectively. The above results provide valuable insights for the experimental setup of outstanding anode material for post-Li-ion battery.

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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 that 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 mAhg-1) and the energy density (2600 Whkg-1) relative to Liion batteries (300 Whkg-1). Nevertheless, the high-cell polarization and the shuttle effect constitute an enormous challenge towards the concrete applications of Li-S batteries. In the framework of this work, the functional theory of density (DFT) calculations have been carriedout to analyze the potential of h-BAs nanosheet 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 h-BAs monolayer as a moderate host material given the binding energies of different LiPSs varies from 0.47 eV to 3.55 eV. A more detailed analysis of the complex binding mechanisms is carried out by investigating the components of van-der-Waals (vdW), physical/chemical interactions. The