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

Journal article (2021)

Authors

N. Khossossi Uppsala University, Moulay Ismail University

Deobrat Singh Uppsala University

Amitava Banerjee Uppsala University

Wei Luo Uppsala University

Ismail Essaoudi Moulay Ismail University

Abdelmajid Ainane Moulay Ismail University, Max Planck Institute for the Physics of Complex Systems, Uppsala University

Rajeev Ahuja Uppsala University, KTH Royal Institute of Technology

Affiliation

External organisation

Anodes 2D AsP Density functional theory calculations High specific capacity Magnesium-ion Post-lithium-ion batteries Potassium-ion Sodium-ion

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Published Date

2021

Language

English

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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.