Exploring the Possibility of beta-Phase Arsenic-Phosphorus Polymorph Monolayer as Anode Materials for Sodium-Ion Batteries
Journal article, 2020

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 beta-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 beta-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 beta-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+.

energy storage

2D materials

Na-ion batteries

polymorph monolayers

Author

Nabil Khossossi

Université Moulay Ismail

Uppsala University

Vivekanand Shukla

Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems Laboratory

Younes Benhouria

Université Moulay Ismail

Ismail Essaoudi

Université Moulay Ismail

Abdelmajid Ainane

Max Planck Inst Phys Complexer Syst

Université Moulay Ismail

Rajeev Ahuja

Royal Institute of Technology (KTH)

Uppsala University

Ganguli Babu

Rice University

Pulickel M. Ajayan

Rice University

ADVANCED THEORY AND SIMULATIONS

2513-0390 (eISSN)

Vol. in press 2000023

Subject Categories

Materials Chemistry

Nano Technology

Theoretical Chemistry

DOI

10.1002/adts.202000023

More information

Latest update

7/17/2020