Effects of Zn, Nb doping on the performance of NCM622: a first principles study

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-10-13 DOI:10.1039/d5cp03181h

Yu Zhang, Shuxin Li, Miaomiao Han

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引用次数: 0

Abstract

LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NCM622) is a promising and widely used cathode material, but its further application is limited by serious structural instability and Li + /Ni 2+ mixing. Doping is one of the most effective modification methods. In our study, first-principles calculations was used to explore the effects of single Nb, Zn, or dual Zn-Nb doping on the electrochemical performances of NCM622. It was found that single Zn doped NCM622 achieved the highest energy density (1067.239 mWh/g) and the lowest Li + diffusion barrier of 0.507 eV, but its volume change rate obviously increased, indicating a stronger structural instability. Single Nb doping also enhanced the electrochemical performances, but the effect was not outstanding. Wheras, Zn-Nb dual doping synergistically optimized the performance of NCM622. The Zn-Nb dopants enhanced the structural stability of the layered structure with widened voltage range and suppressed oxygen release, realized a higher energy density and a reduced Li + migration barriers of 0.627 eV. This study provides insights into the dual element doping and is helpful to experimentally realize high-performance cathodes.

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Zn、Nb掺杂对NCM622性能影响的第一性原理研究

LiNi 0.6 Co 0.2 Mn 0.2 o2 （NCM622）是一种极具发展前景和广泛应用的正极材料，但其严重的结构不稳定性和Li + /Ni 2+的混合限制了其进一步的应用。掺杂是最有效的改性方法之一。在我们的研究中，采用第一性原理计算探讨了单一Nb、Zn或双重Zn-Nb掺杂对NCM622电化学性能的影响。结果表明，单一Zn掺杂的NCM622具有最高的能量密度（1067.239 mWh/g）和最低的Li +扩散势垒（0.507 eV），但其体积变化率明显增加，表明其结构不稳定性更强。单Nb掺杂也能提高材料的电化学性能，但效果不明显。Zn-Nb双掺杂对NCM622的性能有协同优化作用。Zn-Nb掺杂提高了层状结构的结构稳定性，增加了电压范围，抑制了氧释放，实现了更高的能量密度，降低了0.627 eV的Li +迁移势垒。该研究为双元素掺杂提供了新的思路，有助于在实验上实现高性能阴极。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.