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Theory-driven designed TiO2@MoO2 heterojunction: Balanced crystallinity and nanostructure toward desirable kinetics and high-rate sodium-ion storage

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Abstract

Sodium-ion batteries (SIBs) are promising candidates for large-scale energy storage due to their cost effectiveness and the unlimited availability of sodium. However, there remains a need for the rational design of better anodic materials than are currently available, as these materials are critical for the sodium-ion storage process. In this work, theoretical calculations were performed to design a conceptually novel TiO2@MoO2 heterojunction (TMH) anode that was expected to exhibit better electrochemical performance than current anodes. The TMH anode was fabricated via a facile and cost—effective method, and the results of in-depth sodium-ion-storage performance and reaction kinetics analyses indicate that it exhibited an excellent rate capability and enhanced pseudocapacitive response, due to its high crystallinity. This electrochemical performance was superior to that of previously reported anodic materials, confirming the accuracy of the theoretical calculations. Destruction of TMH’s nanostructure at high temperatures resulted in a decrease in its electrochemical performance, indicating the key role played by the nanostructure in TMH’s ability to store sodium ions. This study demonstrates that integration of theoretical predictions with experimental investigations offers insights into how materials’ crystallinity and nanostructure affect their pseudocapacitive sodium-ion storage capabilities, which will help to guide the rational design of effective anodic materials for SIBs.

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Acknowledgements

J. Y. Y. and P. Q. H. contributed equally to this work. This work was supported by State Key Laboratory of Electrical Insulation and Power Equipment (Nos. EIPE21309 and EIPE23308), the Young Talent Recruiting Plans of Xi’an Jiaotong University (No. DQ6J012), and Fundamental Research Funds for the Central Universities (Nos. xtr042021008 and xzy022022049). We appreciate the help from the Instrumental Analysis Center of Xi’an Jiaotong University in performing TEM and XPS. We acknowledge Xi’an Jiaotong University High-Performance Computing Center and Hefei Advanced Computing Center for providing the computational resources.

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Authors and Affiliations

  1. State Key Laboratory of Electrical Insulation and Power Equipment, Center of Nanomaterials for Renewable Energy, School of Electrical Engineering, Xi’an Jiaotong University, Xi’an, 710049, China

    Junyi Yin, Yuan Gao, Zihan Gan, Yonghong Cheng & Xin Xu

  2. Frontier Institute of Science and Technology, Xi’an Jiaotong University, Xi’an, 710049, China

    Pengqi Hai & Chao Wu

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  1. Junyi Yin
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  2. Pengqi Hai
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  3. Yuan Gao
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  4. Zihan Gan
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  5. Chao Wu
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  6. Yonghong Cheng
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  7. Xin Xu
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Correspondence to Chao Wu, Yonghong Cheng or Xin Xu.

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Theory-driven designed TiO2@MoO2 heterojunction: Balanced crystallinity and nanostructure toward desirable kinetics and high-rate sodium-ion storage

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Yin, J., Hai, P., Gao, Y. et al. Theory-driven designed TiO2@MoO2 heterojunction: Balanced crystallinity and nanostructure toward desirable kinetics and high-rate sodium-ion storage. Nano Res. 16, 4941–4949 (2023). https://doi.org/10.1007/s12274-022-5120-x

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