Work

DFT investigation of the synergistic effects of copper and vanadium co-doping on P2-type nickel-iron-manganese-based cathodes for sodium-ion batteries

Year: 2026

Type: article

Abstract: Sodium-ion batteries (SIBs) are low-cost alternatives for electric unmanned aerial vehicles (e-UAVs), yet P2-nickel‑iron‑manganese-based cathodes suffer from low voltage, lattice oxygen evolution and Fe 3+ dissolution upon deep desodiation. Herein, density functional theory (DFT) calculations systematically reveal the modification mechanisms of Ti, V, Cr, Cu single doping and Cu/V co-doping. Cu raises redox potential and reinforces TM-O hybridization to restrain over-oxidized lattice oxygen, while V mitigates lattice volume change during sodium extraction. Via synergistic effects, Cu/V co-doping combines chemical anchoring and steric hindrance to increase O 2- and Fe 3+ migration barriers, balancing electronic conductivity and structural stability. This study offers theoretical support for high-energy-density layered cathode design of SIBs.

Source: International Journal of Electrochemical Science

DOI: 10.1016/j.ijoes.2026.101535

Authors: Weiwei Zhang, Zhuoyue Li, Kui Liu, Zhao Dong

Institutions: Anyang Institute of Technology, Henan Polytechnic University

Language: English

Topic: Advancements in Battery Materials

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: gold

Estimated APC paid: $1,670