The grain morphology and surface properties of a Li-rich Li<sub>2</sub>MnO<sub>3</sub> cathode material: a first-principles study

Yan, Xiaotong; Zhou, Xingyu; Zhu, Chunwei; Huang, Weijie; Zhao, Yu-Jun

doi:10.1039/d3ta06692d

J. Mater. Chem. A

2024

DOI: 10.1039/d3ta06692d

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The grain morphology and surface properties of a Li-rich Li₂MnO₃ cathode material: a first-principles study

Xiaotong Yan,

Xingyu Zhou,

Chunwei Zhu

et al.

Abstract: The complex surface evolution plays a critical role in the rapid energy degradation of Li2MnO3 as a cathode material for high energy density Li-ion batteries. Here, we demonstrate that the...

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Insights from Ab Initio Molecular Dynamics on the Interface Reaction between Electrolyte and Li₂MnO₃ Cathode during the Charging Process

Yan,

Huang,

Zhu

et al. 2024

ACS Appl. Mater. Interfaces

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The complex interface reactions are crucial to the performance of the Li2MnO3 cathode material. Here, the interface reactions between the liquid electrolyte and the typical surfaces of Li2MnO3 during the charging process are systematically investigated by ab initio molecular dynamics (AIMD) simulation and first-principles calculation. The results indicate that these interface reactions lead to the formation of hydroxide radicals, oxygen, carbon dioxide, carbonate radicals, and other products, which are consistent with the experimental findings. These processes primarily result from the conversion of the stable closed-shell O2– into reactive oxygen ions by electron loss. All surfaces exhibit some degree of layered- and spinel-like phase transitions during the AIMD simulations, consistent with the experiment. This is mainly attributed to the decrease in the Mn–O bond strength and the increase in the Li/O ion vacancy concentration. This study offers valuable theoretical insights into the interface reaction between lithium-rich cathode materials and liquid electrolytes.

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Insights from Ab Initio Molecular Dynamics on the Interface Reaction between Electrolyte and Li₂MnO₃ Cathode during the Charging Process

Yan,

Huang,

Zhu

et al. 2024

ACS Appl. Mater. Interfaces

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A phosphite derivative with stronger HF elimination ability as an additive for Li-rich based lithium-ion batteries at elevated temperatures

Zheng,

Huang,

Pan

et al. 2025

RSC Appl. Interfaces

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Insights into the interface reaction between electrolyte and Li₂MnO₃ from ab initio molecular dynamics simulations

Yan,

Zhu,

Huang

et al. 2024

J. Mater. Chem. A

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The grain morphology and surface properties of a Li-rich Li₂MnO₃ cathode material: a first-principles study

Abstract: The complex surface evolution plays a critical role in the rapid energy degradation of Li2MnO3 as a cathode material for high energy density Li-ion batteries. Here, we demonstrate that the...

Cited by 3 publications

References 61 publications

Insights from Ab Initio Molecular Dynamics on the Interface Reaction between Electrolyte and Li₂MnO₃ Cathode during the Charging Process

Insights from Ab Initio Molecular Dynamics on the Interface Reaction between Electrolyte and Li₂MnO₃ Cathode during the Charging Process

A phosphite derivative with stronger HF elimination ability as an additive for Li-rich based lithium-ion batteries at elevated temperatures

Insights into the interface reaction between electrolyte and Li₂MnO₃ from ab initio molecular dynamics simulations

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The grain morphology and surface properties of a Li-rich Li2MnO3 cathode material: a first-principles study

Abstract: The complex surface evolution plays a critical role in the rapid energy degradation of Li2MnO3 as a cathode material for high energy density Li-ion batteries. Here, we demonstrate that the...

Cited by 3 publications

References 61 publications

Insights from Ab Initio Molecular Dynamics on the Interface Reaction between Electrolyte and Li2MnO3 Cathode during the Charging Process

Insights from Ab Initio Molecular Dynamics on the Interface Reaction between Electrolyte and Li2MnO3 Cathode during the Charging Process

A phosphite derivative with stronger HF elimination ability as an additive for Li-rich based lithium-ion batteries at elevated temperatures

Insights into the interface reaction between electrolyte and Li2MnO3 from ab initio molecular dynamics simulations

Contact Info

Product

Resources

About

The grain morphology and surface properties of a Li-rich Li₂MnO₃ cathode material: a first-principles study

Insights from Ab Initio Molecular Dynamics on the Interface Reaction between Electrolyte and Li₂MnO₃ Cathode during the Charging Process

Insights from Ab Initio Molecular Dynamics on the Interface Reaction between Electrolyte and Li₂MnO₃ Cathode during the Charging Process

Insights into the interface reaction between electrolyte and Li₂MnO₃ from ab initio molecular dynamics simulations