GOALI/Collaborative Research: Roll-to-Roll Atomic Layer Deposition of Selenium-based Battery Cathodes

该奖项支持从原子到宏观尺度的多个长度尺度的基础科学研究，用于制造工业规模的硒基电池电极。最常用的锂离子电池不足以满足我们社会不断增长的能源需求。锂硒电池是锂离子电池的可行替代品。然而，缺乏控制工艺-结构-性能关系的基本知识阻碍了工业规模制造锂硒电池的进展。该项目解决了这些问题，并为卷对卷原子层沉积创造了变革性的新见解，这是一种用于硒电池电极制造的新型且基本上未开发的制造工艺。卷对卷技术是大量生产许多薄膜类产品的重要制造平台。它被视为美国经济的潜在“游戏规则改变者”。原子层沉积是一种逐层工艺，其导致薄膜一次沉积一个原子层。这项研究使高功率电池能够广泛渗透到传统电池不适合的应用中，从而节省大量能源并减少二氧化碳。GOALI合作伙伴关系有助于将实验室知识转化为制造技术，并为学生提供了将联合收割机学术经验与工业研究和开发相结合的机会。该奖项为美国退伍军人，小学到高中学生和STEM教师提供了参与学术和工业环境活动的机会。锂硒电池具有储存两倍于最先进的锂离子电池的能量的潜力，并且有可能用于高功率应用。本研究阐明了控制卷对卷（R2 R）原子层沉积（ALD）制造的纳米层硒基电极的工艺-结构-性能关系的关键方面。计算计划侧重于分子动力学（MD），密度泛函理论（DFT），DFT与有限元求解器（DFT-FE），以及从头算分子动力学（AIMD）模拟电极的发展。该实验计划的重点是研究工业规模的R2 R模拟实验室规模的R2 R，电化学分析，和ALD涂层/Se/2D碳电极（阴极）架构的分析表征。GOALI合作伙伴参与将实验室ALD结果转化为R2 R ALD小规模生产运行，并将材料包装成商业规模的袋式电池。这项工作将电极和ALD涂层的最先进的中试生产线R2 R与采用TEM和表面科学XPS等技术的先进微结构表征相结合。电极的电分析测试是在多尺度下进行的，从实验室2032（22 mm直径x 3.2 mm高）纽扣电池到商业袋电池。该研究的核心是与工业界的伙伴关系，这为该方法带来了独特的智力优势，使人们能够从基本的机械见解开始广泛学习，以制造工业规模的电极。该奖项反映了NSF的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

This Grant Opportunities for Academic Liaison with Industry (GOALI) award supports fundamental scientific research across multiple length-scales ranging from atomic to macro-scale for manufacturing of industrial-scale selenium-based battery electrodes. The most commonly used lithium-ion batteries are not sufficient to meet the ever-increasing energy demand of our society. Lithium-selenium batteries are a viable replacement for lithium-ion batteries. However, the lack of basic knowledge that controls the processing-structure-performance relations is hindering the progress of manufacturing lithium-selenium batteries at industrial scale. This project addresses these issues and creates transformative new insights into roll-to-roll atomic layer deposition, which is a novel and largely unexplored manufacturing process for selenium battery electrode manufacturing. The roll-to-roll technology is an important manufacturing platform for mass-production of many film-type products. It is seen as a potential 'game-changer' for the U.S. economy. Atomic layer deposition is a layer-by-layer process that results in the deposition of thin films one atomic layer at a time. This research enables broad penetration of high-power batteries into applications where conventional batteries are not suitable, leading to major energy savings and carbon dioxide reduction. The GOALI partnership facilitates in translating laboratory knowledge into manufacturing technology and provides an opportunity for students to combine academic experience with industrial research and development. The award provides opportunities for U.S. Military Veterans, elementary to high-school students, and STEM teachers to engage in activities in both academic and industrial settings. Lithium-selenium batteries have the potential to store twice the energy as state-of-the-art lithium-ion batteries and potentially be employed for high power applications. This research elucidates key aspects that control the processing-structure-performance relations in nanolayered selenium-based electrodes manufactured by roll-to-roll (R2R) atomic layer deposition (ALD). The computational plan focuses on molecular dynamics (MD), density functional theory (DFT), DFT with finite element solvers (DFT-FE), and ab initio molecular dynamics (AIMD) simulations for electrode development. The experimental plan focuses on the study of industrial-scale R2R modeled on laboratory-scale R2R, electrochemical analysis, and analytical characterization of ALD coating/Se/2D carbon electrode (cathode) architectures. The GOALI partner is involved in translating the laboratory ALD results into R2R ALD small-scale manufacturing runs and packaging the materials into commercial-scale pouch cells. The effort combines state-of-the-art pilot-line R2R manufacturing of both electrodes and the ALD coatings with advanced microstructural characterization employing techniques such as TEM and surface science XPS. Electroanalytical testing of electrodes is performed at multiscale, from laboratory 2032 (22 mm diameter x 3.2 mm height) button cells to commercial pouch cells. The academia-industry partnership that is at the core of this research brings a unique intellectual advantage to the approach, allowing a broad spectrum of learning starting at fundamental mechanistic insight to fabricating industrial-scale electrodes.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.