Collaborative Research: Fundamental Study of Niobium Tungsten Oxide Anodes for High-Performance Aqueous Batteries

合作研究：高性能水系电池用铌钨氧化物阳极的基础研究

• 批准号: 2126180
• 负责人: Dibakar Datta
• 金额: $ 12.5万
• 依托单位: New Jersey Institute of Technology
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-09-01 至 2024-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2126180&HistoricalAwards=false
• 关键词: Collaborative; Research; Fundamental; Study; Niobium

Modern human society requires efficient, affordable and safe means for energy storage. Today, rechargeable lithium–ion batteries dominate the energy storage landscape from portable electronics to the rapidly expanding electric vehicles and electricity (grid) storage applications. However, current lithium-ion batteries suffer from safety and cost issues, primarily because of flammable, moisture-sensitive and expensive organic solvents used in the electrolytes. This project is aimed at replacing the organic solvent electrolyte with water, in a manner that does not compromise on battery performance (i.e., volumetric and gravimetric energy and power density). To accomplish this, the research team proposes to explore new classes of complex oxide (niobium tungsten oxide) materials that will be designed specifically for aqueous battery chemistries, enabling breakthrough improvements in volumetric energy and power density for the next generation of aqueous batteries. This work will contribute to low-cost, high-performance and safe aqueous batteries that are critical for large-scale energy storage. A number of fundamental science and engineering issues will be addressed in this project in order to enable the successful development of aqueous lithium-ion batteries with niobium tungsten oxide anodes. These include: (1) Benchmarking the chemical stability of niobium tungsten oxide anodes in aqueous (water-in-salt) electrolytes and establishing whether a protective coating is needed to improve stability; (2) Developing an in-depth understanding of aqueous electrolyte lithiation and delithation mechanism(s) in niobium tungsten oxide anodes; (3) Studying the interfacial chemistry and solid electrolyte interface that develops during battery operation; and (4) Compositional engineering (i.e., alloying and doping) of niobium tungsten oxide compounds to improve their gravimetric and rate performance. In this project, each of the above tasks will be addressed using a coupled experimental and computational approach, so that a deep and in-depth fundamental understanding of the underlying science can be achieved. Success will be assessed by an ability to optimize the niobium tungsten oxide composition and increase the operating voltage window of the aqueous battery, leading to a substantial increase in volumetric and gravimetric energy density. Success will also be determined by the team’s ability to enhance the high-rate performance of niobium tungsten oxides in an aqueous setting, leading to significant improvement in fast charging capability. Finally, the niobium tungsten oxide electrodes will be optimized and engineered to cycle in a stable and safe manner over thousands of charge-discharge steps with high coulombic efficiency.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

现代人类社会需要高效、负担得起和安全的储能手段。如今，可充电锂离子电池主导着从便携式电子产品到快速扩展的电动汽车和电力（电网）存储应用的能量存储领域。然而，目前的锂离子电池存在安全性和成本问题，主要是因为电解质中使用的易燃、湿敏和昂贵的有机溶剂。该项目旨在以不损害电池性能的方式（即，体积和重量能量和功率密度）。为了实现这一目标，研究小组建议探索新的复合氧化物（铌钨氧化物）材料，这些材料将专门为水电池化学设计，从而实现下一代水电池体积能量和功率密度的突破性改进。这项工作将有助于低成本，高性能和安全的水溶液电池，这对大规模储能至关重要。 该项目将解决一些基础科学和工程问题，以成功开发具有铌钨氧化物阳极的水性锂离子电池。其中包括：（1）对铌钨氧化物阳极在水溶液中的化学稳定性进行基准测试（2）深入了解铌钨氧化物阳极中的水性电解质锂化和脱锂机理;（3）研究电池运行期间形成的界面化学和固体电解质界面;（4）研究电池运行期间形成的电解质界面;（5）研究电池运行期间形成的电解质界面;（6）研究电池运行期间形成的电解质界面;（7）研究电池运行期间形成的电解质界面。和（4）组成工程（即，合金化和掺杂）铌钨氧化物化合物以改善它们的重量和速率性能。在这个项目中，上述每一项任务都将使用实验和计算相结合的方法来解决，从而可以实现对基础科学的深入和深入的基本理解。成功将通过优化铌钨氧化物组合物和增加水性电池的工作电压窗口的能力来评估，从而导致体积和重量能量密度的大幅增加。成功与否还取决于该团队能否提高铌钨氧化物在水溶液环境中的高倍率性能，从而显著提高快速充电能力。最后，铌钨氧化物电极将经过优化和设计，以稳定和安全的方式循环数千次充电-放电步骤，并具有高库仑效率。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

Transferable and robust machine learning model for predicting stability of Si anodes for multivalent cation batteries

• DOI: 10.1007/s10853-023-08705-y
• 发表时间: 2023-06
• 期刊: Journal of Materials Science
• 影响因子: 4.5
• 作者: Joy Datta;D. Datta;Vidushi Sharma

Unlocking the Potential of Open-Tunnel Oxides: DFT-Guided Design and Machine Learning-Enhanced Discovery for Next- Generation Industry-Scale Battery Technologies

释放开放式隧道氧化物的潜力：DFT 引导设计和机器学习增强发现下一代工业规模电池技术

• DOI: 10.1039/d4ya00014e
• 发表时间: 2024
• 期刊: Energy Advances
• 作者: Datta, Joy;Koratkar, Nikhil;Datta, Dibakar
• 通讯作者: Datta, Dibakar