Potential Application of MgCu<sub>2</sub> Alloy as a High-Performance Electrode Material for Mg-Ion Batteries: A Computational Study

Li, Rong; Wu, Junhan; Wang, Zhongting; Wang, Yumei; Yang, Jingdong; Deng, Rongrui; Huang, Guangsheng; Zhou, Xiaoyuan; Wang, Jingfeng; Pan, Fusheng

doi:10.1021/acs.jpcc.3c07121

Cited by 1 publication

(1 citation statement)

References 68 publications

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“…In the calculations, we have taken into account the magnetization due to the presence of Ni. A newly developed correction scheme called DFT-D3 is added to the calculation to correct the effect of van der Waals interaction on Mg insertion. , The structural phonon dispersion spectra were calculated using density functional perturbation theory (DFPT), and the postprocessing software was performed using PHONOPY applied in the VASP software package . The climbing image nudged elastic band (CI-NEB) method was employed to investigate the diffusion barriers of Mg in the NiO 2 and Ni(OH) 2 structures .…”

Section: Calculation Methodsmentioning

confidence: 99%

Interlayer Regulatory Engineering of NiO₂ by Introducing H⁺ for High-Rate Mg Ion Storage

Li,

Yang,

Wang

et al. 2024

ACS Appl. Energy Mater.

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Magnesium ion batteries (MIBs) are considered as potential next-generation energy-storage systems. However, Mg 2+ has high polarization ability, causing it to be difficult to diffuse in cathode materials and leading to poor rate performance of materials. Herein, we propose that the modification strategy of introducing interlayer cations into layered transition metal oxides achieves the enhancement of Mg 2+ migration by weakening the Coulombic interactions between the host material and Mg 2+ . Based on first-principles calculations, the electrochemical properties of NiO 2 and Ni(OH) 2 formed by the introduction of the interlayer cation H + into NiO 2 as cathode materials for MIBs are comprehensively investigated. The results show that the introduction of H + effectively shields the interaction between the host material and Mg and reduces the diffusion barrier of Mg 2+ in the material from 1.26 to 0.67 eV, which is conducive to the subsequent ion insertion. Thus, the introduction of interlayer cations successfully activated the highly reversible and fast Mg 2+ storage properties in the material. Furthermore, the presence of H + can not only significantly improve the electrical conductivity of the material and promote the transformation of the material from semiconductor to metal during ion insertion but also alleviate the volume expansion caused by Mg 2+ insertion and promote the stability and integrity of the structure. Thus, the interlayer regulation strategy of introducing interlayer cations into the material can realize the control of various aspects of electron transport and ion diffusion, and structural stabilization of the materials endows the materials with excellent electrochemical properties.

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Section: Calculation Methodsmentioning

confidence: 99%

Interlayer Regulatory Engineering of NiO₂ by Introducing H⁺ for High-Rate Mg Ion Storage

Li,

Yang,

Wang

et al. 2024

ACS Appl. Energy Mater.

Self Cite

View full text Add to dashboard Cite

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Potential Application of MgCu₂ Alloy as a High-Performance Electrode Material for Mg-Ion Batteries: A Computational Study

Cited by 1 publication

References 68 publications

Interlayer Regulatory Engineering of NiO₂ by Introducing H⁺ for High-Rate Mg Ion Storage

Interlayer Regulatory Engineering of NiO₂ by Introducing H⁺ for High-Rate Mg Ion Storage

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Potential Application of MgCu2 Alloy as a High-Performance Electrode Material for Mg-Ion Batteries: A Computational Study

Cited by 1 publication

References 68 publications

Interlayer Regulatory Engineering of NiO2 by Introducing H+ for High-Rate Mg Ion Storage

Interlayer Regulatory Engineering of NiO2 by Introducing H+ for High-Rate Mg Ion Storage

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Potential Application of MgCu₂ Alloy as a High-Performance Electrode Material for Mg-Ion Batteries: A Computational Study

Interlayer Regulatory Engineering of NiO₂ by Introducing H⁺ for High-Rate Mg Ion Storage

Interlayer Regulatory Engineering of NiO₂ by Introducing H⁺ for High-Rate Mg Ion Storage