Unraveling the Mechanisms of Aqueous Zinc Ion Batteries via First-Principles Calculations,ACS Energy Letters

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Unraveling the Mechanisms of Aqueous Zinc Ion Batteries via First-Principles Calculations
ACS Energy Letters ( IF 19.3 ) Pub Date : 2024-09-11 , DOI: 10.1021/acsenergylett.4c02014
Huiying Zhang ₁ , Fanghua Ning ₁ , Yiming Guo ₁ , Sidra Subhan _{1,

2} , Xiaoyu Liu ₁ , Siqi Shi ₃ , Shigang Lu ₁ , Yongyao Xia ₄ , Jin Yi ₁

Affiliation

Aqueous zinc ion batteries (AZIBs) have attracted significant attention. However, serious issues including the formation of Zn dendrites, hydrogen evolution reaction (HER), corrosion on the Zn metal anode, the low discharge potential and capacity, sluggish kinetics, and poor structural reversibility of cathode materials hinder the applications of AZIBs. A fundamental understanding of these issues requires an in-depth investigation of anode, electrolyte, and cathode materials at the atomic scale. First-principles calculations play an important role in unraveling the failure mechanisms of AZIBs. This Review gives a basic overview of the first-principles computational studies on AZIBs. These studies unravel the intrinsic properties and degradation mechanisms of cathode materials and the interfaces between the Zn anode and electrolyte. Finally, a concise perspective on the current challenges and future recommendations of first-principles computational studies on AZIBs is provided, which will enable the reader to have a comprehensive understanding of the mechanical intricacies related to AZIBs.

中文翻译：

通过第一性原理计算揭示水系锌离子电池的机理

水系锌离子电池（AZIB）引起了人们的广泛关注。然而，锌枝晶的形成、析氢反应（HER）、锌金属阳极腐蚀、放电电位和容量低、动力学缓慢以及阴极材料的结构可逆性差等严重问题阻碍了AZIBs的应用。对这些问题的基本理解需要在原子尺度上深入研究阳极、电解质和阴极材料。第一性原理计算在揭示 AZIB 的失效机制方面发挥着重要作用。本综述对 AZIB 的第一性原理计算研究进行了基本概述。这些研究揭示了正极材料的固有特性和降解机制以及锌负极和电解质之间的界面。最后，对 AZIB 第一性原理计算研究当前的挑战和未来的建议进行了简明的阐述，这将使读者能够全面了解与 AZIB 相关的力学复杂性。

更新日期：2024-09-11

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