Collaborative Research: DMREF: Accelerated Design of Redox-Active Polymers for Metal-Free Batteries

电气化交通和电网规模储能的增长伴随着对锂离子(Li-ion)电池需求的增加。这导致全球对钴和锂等战略金属的需求增加，而美国对这些金属的储备并不丰富。为了应对这一挑战，该项目设想使用以数据为中心的多学科方法，基于氧化还原活性、含自由基聚合物的无金属、可回收的有机电池。该项目还对其他潜在的应用领域产生了影响，为无金属电子产品、内存存储和自旋电子学打开了大门。该项目将提供有机电池专用的合成化学、聚合物科学、电化学、计算化学和物理方面的教育培训机会。教育和外展活动将在芝加哥大学的非小物质分子工程博览会、德克萨斯农工大学的物理与工程节和其他场馆联合开发和部署。劳动力发展的计划是通过针对工业、学术和政府研究人员的参与者指导和研讨会来进行的。含自由基的聚合物作为氧化还原活性材料很有希望，但它们目前的性能仍然不如当前的锂离子电池材料。该项目将解决提高作为阴极和阳极的含自由基聚合物的电化学性能的具体挑战。具体来说，关于阴极和阳极的新知识包括：(1)哪些化学修饰调整了氧化还原活性基团的氧化还原电位；(2)哪些共聚单体模式促进了电荷传输；(3)哪些电解液促进了聚合物的电化学稳定性。该项目汇集了德克萨斯农工大学和芝加哥大学的研究人员，他们将整合他们在机器学习筛选和优化、计算材料化学、高通量合成和表征方面的专业知识。与材料基因组倡议(MGI)相一致，该项目将最终产生和传播关于氧化还原活性聚合物的可搜索的聚合物属性数据库、聚合物特定的反向设计机器学习工具、氧化还原动力学的多尺度模型以及概念验证全有机电池。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

Growth in electrified transportation and grid-scale energy storage has been accompanied by increased demand for lithium-ion (Li-ion) batteries. This has caused an increase in world-wide demand of strategic metals such as cobalt and lithium, for which the US does not have deep reserves. To address this challenge, this project envisions metal-free, recyclable, organic batteries based upon redox-active, radical-containing polymers using a multi-disciplinary data-centric approach. The project also bears impact on other potential application areas opening the door to metal-free electronics, memory storage, and spintronics. This project will provide educational training opportunities in synthetic chemistry, polymer science, electrochemistry, and computational chemistry and physics specific to organic batteries. Education and outreach activities will be jointly developed and deployed at The University Chicago’s No Small Matter Molecular Engineering Fair, Texas A&M University’s Physics & Engineering Festival, and other venues. Workforce development is planned through participant mentoring and workshops targeted to industrial, academic, and government researchers.Radical-containing polymers are promising as redox-active materials, but their current performance remains inferior to current Li-ion battery materials. This project will address the specific challenges of improving the electrochemical performance of the radical-containing polymers as both cathodes and anodes. Specifically, the new knowledge to be gained regarding the cathode and anode include: (1) which chemical modifications adjust the redox potential of the redox active group; (2) which co-monomer patterns promote charge transport; and (3) and which electrolyte promotes electrochemical stability of the polymer. This project brings together researchers from Texas A&M University and The University of Chicago, who will integrate their expertise in machine-learning screening and optimization, computational materials chemistry, high-throughput synthesis, and characterization. In alignment with the Materials Genome Initiative (MGI), this project will culminate in the production and dissemination of a searchable polymer property database on redox-active polymers, polymer-specific inverse design machine learning tools, multiscale models for the redox kinetics, and a proof-of-concept all-organic battery.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.