Na3V2(PO4)3 cathode materials for advanced sodium-ion batteries: Modification strategies and density functional theory calculations

Zhaoyang Wang; Zhi Li; Zijuan Du; Jiajun Geng; Wei Zong; Ruwei Chen; Haobo Dong; Xuan Gao; Fangjia Zhao; Tianlei Wang; Tasnim Munshi; Lingyang Liu; Pengfang Zhang; Wenjing Shi; Dong Wang; Yaoyao Wang; Min Wang; Fangyu Xiong; Guanjie He

doi:10.1016/j.jcis.2024.11.212

Na₃V₂(PO₄)₃ cathode materials for advanced sodium-ion batteries: Modification strategies and density functional theory calculations

J Colloid Interface Sci. 2024 Dec 1:682:760-783. doi: 10.1016/j.jcis.2024.11.212. Online ahead of print.

Authors

Zhaoyang Wang¹, Zhi Li², Zijuan Du³, Jiajun Geng⁴, Wei Zong⁵, Ruwei Chen⁵, Haobo Dong⁵, Xuan Gao⁵, Fangjia Zhao⁵, Tianlei Wang⁵, Tasnim Munshi⁶, Lingyang Liu⁴, Pengfang Zhang⁴, Wenjing Shi⁴, Dong Wang⁴, Yaoyao Wang⁴, Min Wang⁴, Fangyu Xiong⁷, Guanjie He⁸

Affiliations

¹ Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, College of Chemistry Engineering, School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, China; State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, China. Electronic address: [email protected].
² Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA.
³ State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, China; Christopher Ingold Laboratory, Department of Chemistry, University College London, London WC1H 0AJ, UK. Electronic address: [email protected].
⁴ Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, College of Chemistry Engineering, School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, China.
⁵ Christopher Ingold Laboratory, Department of Chemistry, University College London, London WC1H 0AJ, UK.
⁶ School of Chemistry, University of Lincoln, Brayford PoolLincoln, Lincolnshire LN6 7TS, UK.
⁷ College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China. Electronic address: [email protected].
⁸ Christopher Ingold Laboratory, Department of Chemistry, University College London, London WC1H 0AJ, UK. Electronic address: [email protected].

PMID: 39644747
DOI: 10.1016/j.jcis.2024.11.212

Abstract

With the rapid development of electric vehicles and smart grids, the demands for energy supply systems such as secondary batteries are increasing exponentially. Despite the world-renowned achievements in portable devices, lithium-ion batteries (LIBs) have struggled to meet the demands due to the constraints of total lithium resources. As the most promising alternative to LIBs, sodium-ion batteries (SIBs) are generating widespread research enthusiasm around the world. Among all components, the cathode material remains the primary obstacle to the practical application of SIBs due to its inability to match the performance of other components. Na₃V₂(PO₄)₃ (NVP) stands out as a promising cathode material for SIBs, given its suitable theoretical specific capacity, appropriate operating voltage, robust structural stability, and excellent ionic conductivity. In this article, we first review recent modification strategies for NVP, including conductive substance coating, ion doping (single-, dual- and multi-site doping) and morphology modulation (from zero-dimensional (0D) to three-dimensional (3D)). Subsequently, we summarize five ways in which density functional theory (DFT) calculations can be applied in guiding NVP modification studies. Furthermore, a series of emerging studies combining DFT calculations are introduced. Finally, the remaining challenges and the prospects for optimization of NVP in SIBs are presented.

Keywords: Cathode; Density functional theory calculations; Modification strategy; Na(3)V(2)(PO(4))(3); Sodium-ion batteries.