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

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