TY - JOUR
T1 - Exploring the Possibility of β-Phase Arsenic-Phosphorus Polymorph Monolayer as Anode Materials for Sodium-Ion Batteries
AU - Khossossi, Nabil
AU - Shukla, Vivekanand
AU - Benhouria, Younes
AU - Essaoudi, Ismail
AU - Ainane, Abdelmajid
AU - Ahuja, Rajeev
AU - Babu, Ganguli
AU - Ajayan, Pulickel M.
PY - 2020
Y1 - 2020
N2 - 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+.
AB - 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+.
KW - 2D materials
KW - energy storage
KW - Na-ion batteries
KW - polymorph monolayers
UR - http://www.scopus.com/inward/record.url?scp=85089161269&partnerID=8YFLogxK
U2 - 10.1002/adts.202000023
DO - 10.1002/adts.202000023
M3 - Article
AN - SCOPUS:85089161269
SN - 2513-0390
VL - 3
JO - Advanced Theory and Simulations
JF - Advanced Theory and Simulations
IS - 8
M1 - 2000023
ER -