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Volume 117
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Ni-Co-Mn synergy on microstructure and electrochemical performance of NCM523 and NCM613 based on DFT calculation and Li+ diffusion experiments
Jing Li a, Yunhui Du a, Weiyi Zhang b, Dan Liu a, Da Wang a, Xinchi Jin a, Peng Zhang a *
a School of Mechanical, Electronic and Control Engineering, Beijing Jiaotong University, Beijing, 100044, China
b Department of Mechanical Engineering, Stanford University, Stanford, CA, 94305, United States
10.1016/j.partic.2026.08.005
Volume 117, October 2026, Pages 426-439
Received 15 June 2026, Revised 2 August 2026, Accepted 7 August 2026, Available online 8 August 2026, Version of Record 20 August 2026.
E-mail: pzhang1@bjtu.edu.cn
Highlights

• Medium-nickel NCM cathode materials (NCM523 and NCM613) are selected and prepared.

• Ni-Co-Mn synergy is introduced to explore the effect on microstructure and electrochemical performance.

• DFT and Li+ diffusion experiments are researched together to analyze Ni-Co-Mn synergy.

• Quantified changes in microstructure and performance are obtained as the content changes of Ni, Co and Mn elements.


Abstract

Ni-Co-Mn synergy is crucial in Li+ diffusion behavior, and medium-nickel cathode materials have advantages in balancing capacity and cycle-stability. LiNi0.5Co0.2Mn0.3O2(NCM523) and LiNi0.6Co0.1Mn0.3O2(NCM613) are obtained by co-precipitation and two-step calcination, and Ni-Co-Mn synergies on microstructure, DFT calculation and performance are investigated. Main results show that c/a in NCM523 and NCM613 are both greater than 4.9, and M3d-O2p orbital hybridizations are the similar, which cause the resembling structure-stability and capacity-retention. Compared with NCM523, in NCM613, the bandgap is smaller, DOS and conductivity are higher, (003)-interlayer-spacing is increased by 0.21%, and Rct and Zw are decreased by 40.15% and 13.81%, resulting in capacities higher at each cycle and rate, especially increased by 12.07 and 12.21 mAh/g at 1st discharge and 5C. In addition, NCM523 exhibits the greater I(003)/I(104) to be the lower Li+/Ni2+ intermixing, and the better capacity-recovery under long-cycle and high-rate, with the decline in capacity-retention from 80 to 100 cycles and the capacity-variation at 5C separately decreased by 1.9% and 1.88% than those of NCM613. Besides, Ni-Co-Mn synergy also makes the lower energy-barrier and the greater DLi+ in NCM613. Therefore, it is beneficial for designing the meticulous values of x and y in LiNixCoyMn1-x-yO2 to meet the multiple requirements.

Graphical abstract
Keywords
Ni-Co-Mn synergy; Li+ diffusion behavior; Medium-nickel cathode materials; DFT calculation
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