Citation: Lumin Zheng, Ying Bai, Chuan Wu. Multi-electron reaction and fast Al ion diffusion of δ-MnO₂ cathode materials in rechargeable aluminum batteries via first-principle calculations[J]. Chinese Chemical Letters, ;2024, 35(4): 108589. doi: 10.1016/j.cclet.2023.108589 shu

Multi-electron reaction and fast Al ion diffusion of δ-MnO₂ cathode materials in rechargeable aluminum batteries via first-principle calculations

Lumin Zheng ^a ,
Ying Bai ^{a, b} ,
Chuan Wu ^{a, b, *,}

a.
School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China
b.
Yangtze Delta Region Academy of Beijing Institute of Technology, Jiaxing 314019, China

chuanwu@bit.edu.cn

Received Date: 12 March 2023
Revised Date: 3 April 2023
Accepted Date: 17 May 2023
Available Online: 19 May 2023

Figures(8)

Rechargeable aluminum batteries with multi-electron reaction have a high theoretical capacity for next generation of energy storage devices. However, the diffusion mechanism and intrinsic property of Al insertion into MnO₂ are not clear. Hence, based on the first-principles calculations, key influencing factors of slow Al-ions diffusion are narrow pathways, unstable Al-O bonds and Mn³⁺ type polaron have been identified by investigating four types of δ-MnO₂ (O3, O'3, P2 and T1). Although Al insert into δ-MnO₂ leads to a decrease in the spacing of the Mn-Mn layer, P2 type MnO₂ keeps the long (spacious pathways) and stable (2.007–2.030 Å) Al-O bonds resulting in the lower energy barrier of Al diffusion of 0.56 eV. By eliminated the influence of Mn³⁺ (low concentration of Al insertion), the energy barrier of Al migration achieves 0.19 eV in P2 type, confirming the obviously effect of Mn³⁺ polaron. On the contrary, although the T1 type MnO₂ has the sluggish of Al-ions diffusion, the larger interlayer spacing of Mn-Mn layer, causing by H₂O could assist Al-ions diffusion. Furthermore, it is worth to notice that the multilayer δ-MnO₂ achieves multi-electron reaction of 3|e|. Considering the requirement of high energy density, the average voltage of P2 (1.76 V) is not an obstacle for application as cathode in RABs. These discover suggest that layered MnO₂ should keep more P2-type structure in the synthesis of materials and increase the interlayer spacing of Mn-Mn layer for providing technical support of RABs in large-scale energy storage.
- Rechargeable aluminum batteries,
- δ-MnO₂,
- First-principles calculations,
- Multi-electron reaction,
- Diffusion mechanism
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Multi-electron reaction and fast Al ion diffusion of δ-MnO2 cathode materials in rechargeable aluminum batteries via first-principle calculations

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通讯作者: 陈斌, bchen63@163.com

Multi-electron reaction and fast Al ion diffusion of δ-MnO₂ cathode materials in rechargeable aluminum batteries via first-principle calculations