利用基于图形的神经网络,以数据为导向设计 NASICON 型电极

IF 5.1 4区 材料科学 Q2 ELECTROCHEMISTRY
Dr. Yoonsu Shim, Dr. Incheol Jeong, Junpyo Hur, Prof. Dr. Hyoungjeen Jeen, Prof. Dr. Seung-Taek Myung, Prof. Dr. Kang Taek Lee, Prof. Dr. Seungbum Hong, Prof. Dr. Jong Min Yuk, Dr. Chan-Woo Lee
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引用次数: 0

摘要

钠超离子导体(NASICON)型阴极材料由于原材料丰富且成本低廉,被认为是高性能钠离子电池(SIB)的理想候选材料。然而,NASICON 型阴极的容量较低。这一限制可以通过活化钠过剩相来解决,活化钠过剩相可以将容量提高到理论值。因此,本文提出使用过渡金属 (TM) 取代的 Na3V2(PO4)2F3 (NVPF) 来诱导钠过剩相。为确定合适的掺杂元素,结合机器学习预测和密度泛函理论(DFT)计算,开发了一种反向设计方法。基于图形的神经网络被用来预测两个关键特性,即结构稳定性和电压水平。结果表明,与直接设计方法相比,使用 TM 取代的 NVPF 材料可将容量提高约 150%,同时减少了时间和资源需求。此外,DFT 计算还证实了可循环性、电子导电性和化学稳定性的改善。所提出的方法有望加速发现电池电极的优质材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Data-Driven Design of NASICON-Type Electrodes Using Graph-Based Neural Networks

Data-Driven Design of NASICON-Type Electrodes Using Graph-Based Neural Networks

Sodium superionic conductor (NASICON)-type cathode materials are considered promising candidates for high-performance sodium-ion batteries (SIBs) because of the abundance and low cost of raw materials. However, NASICON-type cathodes suffer from low capacities. This limitation can be addressed through the activation of sodium-excess phases, which can enhance capacities up to theoretical values. Thus, this paper proposes the use of transition metal (TM)-substituted Na3V2(PO4)2F3 (NVPF) to induce sodium-excess phases. To identify suitable doping elements, an inverse design approach is developed, combining machine learning prediction and density functional theory (DFT) calculations. Graph-based neural networks are used to predict two crucial properties, i. e., the structural stability and voltage level. Results indicate that the use of TM-substituted NVPF materials leads to about 150 % capacity enhancement with reduced time and resource requirements compared with the direct design approach. Furthermore, DFT calculations confirm improvements in cyclability, electronic conductivity, and chemical stability. The proposed approach is expected to accelerate the discovery of superior materials for battery electrodes.

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来源期刊
CiteScore
8.60
自引率
5.30%
发文量
223
期刊介绍: Electrochemical energy storage devices play a transformative role in our societies. They have allowed the emergence of portable electronics devices, have triggered the resurgence of electric transportation and constitute key components in smart power grids. Batteries & Supercaps publishes international high-impact experimental and theoretical research on the fundamentals and applications of electrochemical energy storage. We support the scientific community to advance energy efficiency and sustainability.
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