Abstract
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.
Highlights
Our findings clearly indicate that all our anode material changes the electronic characteristic from a semiconductor to a metallic characteristic after a single (Na/K/Mg) adsorption, ensuring the rapid and fast transfer of electrons in the anode throughout the full adsorption and desorption reaction, which plays a key role in the high-throughput capacity of post-Li-ion batteries
We have investigated the prospective applicability of using the α-phase arsenic phosphorus monolayer (α-AsP) as an electrode material for (Na+, K+, Mg2+)-based rechargeable batteries
Our findings show that the α-AsP monolayer as an electrode presents a high affinity toward Na, K, and Mg atoms with negative binding strengths of about −1.59, −1.78, and −0.91, respectively
Summary
Due mainly to various outstanding electrochemical features, such as a great energy density, high efficiency, large insertion potential, and exceptional cycle efficiency, lithium-based ion batteries have been widely and fruitfully integrated in electronic devices including mobile phones, tablets, laptops, and so on.[1−4] During the last years, in parallel with the ongoing improvement of Li-ion battery performance, their adaptability has broadened to include both small- and large-scale applications, notably in electric vehicles and smart grids.[5,6] the widespread implementation of electrochemical energy storage systems based on the lithium-ion battery has been hampered by safety issues and by its relatively high price, due to its rarity in the earth’s crust.[7,8] post-Li-ion batteries (PLIBs) were recognized to be the advanced and promising green generation of electrochemical energy storage devices, especially, Na-,9 K-,10 and Mg-ion batteries,[11,12] owing to their availability, adequate insertion potential, and high safety.[13−15]. Twodimensional (2D) materials with high surface area and outstanding features have the potential to significantly enhance the kinetics of Na-, K-, and Mg-ion transfer.[39,40] For example, phosphorene and arsenene monolayers were computationally suggested as a suitable and highly efficient electrode material for PLIBs offering exceptional theoretical specific capacity and a low diffusion barrier.[41−44] the instability of both of these monolayers under normal conditions severely restricts their use in PLIB applications.[45−47]. A multilayered black As1−nPn with (0.7 ≤ n ≤ 1) has been synthesized experimentally and appears to be an α-P-like structure, where some P atoms are replaced by A atoms.[48,49] its lattice constant is a little higher than α-P, due to the slight outward displacement of As atoms out of the unit cell Such a flexible and unique structure presents it as a prospective applicant for high-performance energy conversion and storage systems. A thorough comparison to other currently available 2D α-phase materials recently predicted for battery electrode reveals that α-AsP can be distinguished as a potentially attractive addition to post-Li-ion negative electrode materials
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