Understanding rechargeable magnesium ion batteries via first-principles computations: A comprehensive review

Xiaoyu Wu; Yaying Dou; Ruqian Lian; Yizhan Wang; Yingjin Wei

doi:10.1016/j.ensm.2022.03.039

Understanding rechargeable magnesium ion batteries via first-principles computations: A comprehensive review

Xiaoyu Wu, Yaying Dou, Ruqian Lian, Yizhan Wang, Yingjin Wei

Research output: Contribution to journal › Review article › peer-review

35 Scopus citations

Abstract

Magnesium ion batteries (MIBs) have attracted intensive attention due to their high capacity, high security, and low-cost properties. However, the performance of MIBs is seriously hindered by the intense polarization and slow diffusion kinetics of Mg²⁺. To solve these issues, numerous efforts based on first-principles calculations have been proposed. In this review, we summarize and discuss the latest advancement in theoretical studies on cathode and anode materials as well as electrolytes of MIBs, which mainly focuses on their thermodynamic properties, electronic structures, kinetic properties, and their relationship to electrochemical properties. On this basis, the prospects for the future development of MIBs are put forward. This paper will help researchers understand the working mechanism and screening law of MIBs materials.

Original language	English
Pages (from-to)	344-355
Number of pages	12
Journal	Energy Storage Materials
Volume	48
DOIs	https://doi.org/10.1016/j.ensm.2022.03.039
State	Published - 1 Jun 2022
Externally published	Yes

Keywords

Anode
Cathode
Electrolyte
First-principles calculations
Magnesium ion batteries

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment
General Materials Science
Energy Engineering and Power Technology

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.ensm.2022.03.039

Cite this

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title = "Understanding rechargeable magnesium ion batteries via first-principles computations: A comprehensive review",

abstract = "Magnesium ion batteries (MIBs) have attracted intensive attention due to their high capacity, high security, and low-cost properties. However, the performance of MIBs is seriously hindered by the intense polarization and slow diffusion kinetics of Mg2+. To solve these issues, numerous efforts based on first-principles calculations have been proposed. In this review, we summarize and discuss the latest advancement in theoretical studies on cathode and anode materials as well as electrolytes of MIBs, which mainly focuses on their thermodynamic properties, electronic structures, kinetic properties, and their relationship to electrochemical properties. On this basis, the prospects for the future development of MIBs are put forward. This paper will help researchers understand the working mechanism and screening law of MIBs materials.",

keywords = "Anode, Cathode, Electrolyte, First-principles calculations, Magnesium ion batteries",

author = "Xiaoyu Wu and Yaying Dou and Ruqian Lian and Yizhan Wang and Yingjin Wei",

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doi = "10.1016/j.ensm.2022.03.039",

language = "English",

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T1 - Understanding rechargeable magnesium ion batteries via first-principles computations

T2 - A comprehensive review

AU - Wu, Xiaoyu

AU - Dou, Yaying

AU - Lian, Ruqian

AU - Wang, Yizhan

AU - Wei, Yingjin

PY - 2022/6/1

Y1 - 2022/6/1

N2 - Magnesium ion batteries (MIBs) have attracted intensive attention due to their high capacity, high security, and low-cost properties. However, the performance of MIBs is seriously hindered by the intense polarization and slow diffusion kinetics of Mg2+. To solve these issues, numerous efforts based on first-principles calculations have been proposed. In this review, we summarize and discuss the latest advancement in theoretical studies on cathode and anode materials as well as electrolytes of MIBs, which mainly focuses on their thermodynamic properties, electronic structures, kinetic properties, and their relationship to electrochemical properties. On this basis, the prospects for the future development of MIBs are put forward. This paper will help researchers understand the working mechanism and screening law of MIBs materials.

AB - Magnesium ion batteries (MIBs) have attracted intensive attention due to their high capacity, high security, and low-cost properties. However, the performance of MIBs is seriously hindered by the intense polarization and slow diffusion kinetics of Mg2+. To solve these issues, numerous efforts based on first-principles calculations have been proposed. In this review, we summarize and discuss the latest advancement in theoretical studies on cathode and anode materials as well as electrolytes of MIBs, which mainly focuses on their thermodynamic properties, electronic structures, kinetic properties, and their relationship to electrochemical properties. On this basis, the prospects for the future development of MIBs are put forward. This paper will help researchers understand the working mechanism and screening law of MIBs materials.

KW - Anode

KW - Cathode

KW - Electrolyte

KW - First-principles calculations

KW - Magnesium ion batteries

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U2 - 10.1016/j.ensm.2022.03.039

DO - 10.1016/j.ensm.2022.03.039

M3 - Review article

AN - SCOPUS:85127221586

SN - 2405-8297

VL - 48

SP - 344

EP - 355

JO - Energy Storage Materials

JF - Energy Storage Materials

ER -

Understanding rechargeable magnesium ion batteries via first-principles computations: A comprehensive review

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

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