Exploring the Possibility of β‐Phase Arsenic‐Phosphorus Polymorph Monolayer as Anode Materials for Sodium‐Ion Batteries

Abstract

Graphite anode have shown commercial success for over two decades, since the start of their use in commercial Li‐ion batteries, due to their high practical specific capacity, conductivity, and low lithiation potential. Graphite is to a large extent thermodynamically unfavorable for sodium‐ion intercalation and thus limits advancement in Na‐ion batteries. In this work, a β‐phase arsenic‐phosphorus monolayer is studied, which has recently been predicted to have semiconducting behavior and to be dynamically stable. First‐principles calculations based on density functional theory are used to explore the role of β‐AsP monolayer as a negative electrode for Na‐ion batteries. Cohesive energy, phonon spectrum, and molecule dynamics simulations confirm the thermodynamic stability and the possibility of experimentally synthesizing this material. The Na‐ion adsorption‐energies are found to be high (>−1.2 eV) on both sides (As‐ and P‐side). The ultra‐fast energy barriers for Na (0.046/0.053 V) over both sides imply high diffusion of Na‐ions on the surfaces of β‐AsP. During the evaluation of Na‐ion anode performance, the fully sodiated state is found to be Na2AsP, which yields a high theoretical‐specific capacity of 506.16 mAh g−1 and low average sodiation potential of 0.43 V versus Na/Na+.

The structural and electronic richness of buckled honeycomb AsP bilayers

“…Moreover, their equilibrium lattice constant (3.53 and 3.55 Å, respectively) differs from those of the other systems and the monolayer (3.44 Å). 13,41,42 The same trend is found for the buckling height. All systems, including the monolayer, share Δz = 1.32 Å, except A′ 1 B′ −1 and A 1 B′ −1 , whose values are slightly lower (1.28 and 1.26 Å, respectively).…”

Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li–S Batteries

“…Additional detailed information of the computational methods can be found in our most recent works. 44,59,60 3. RESULTS AND DISCUSSION 3.1.…”

“…To recheck the thermal stability of the pristine monolayer before and after the adsorption of S 8 /Li 2 S x polysulfides, ab initio molecular dynamics (AIMD) simulations were conducted as part of the NVT ensemble using VASP package , by keeping the temperature fixed at 300 K for a timescale of 10 ps and MD-step of 2 fs. Additional detailed information of the computational methods can be found in our most recent works. ,, …”

High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus

“…Importantly, it is noteworthy to point out that regardless of the type of rechargeable batteries, Li-ion or post-Li-ion batteries, the physical, chemical, and electrochemical properties of the material utilized in both the anodes and cathodes, such as outstanding cyclability, high electronic conductivity, and great specific capacity, is a vital and decisive element in the evaluation of the battery’s performance. − Despite the thorough exploration of a wide variety of positive electrode materials, the state of the art on negative electrode materials has been considerably hampered. − Many different materials were experimentally and theoretically demonstrated to be suitable candidates for Li-ion batteries, such as group IVA and VA compounds-based alloying and dealloying, − nanostructured materials, carbon-based materials, ,, and metal oxide materials . However, these C-based compounds such as graphite were significantly upgraded with respect to both safety and cycling efficiency, and they proved inadequate for use as an anode material to support post-Li-ion batteries.…”