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

这项学术与工业联络资助机会（GOALI）奖支持从原子到宏观尺度的多种长度尺度的基础科学研究，用于制造强大的新电池电极。目前最常用的锂离子电池已无法满足社会日益增长的能源需求。锂硒电池是锂离子电池的可行替代品，但锂硒电池在工业规模上的生产存在问题。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，这是许多薄膜型产品大规模生产的重要制造平台。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沉积薄膜的过程，每次沉积一个原子层。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，从而节省大量能源和减少二氧化碳。GOALI合作伙伴关系有助于将实验室知识转化为制造技术，并为学生提供将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、小学到高中学生以及STEM教师提供了参与学术和工业活动的机会。锂硒电池储存的能量是最先进的锂离子电池的两倍，并有可能用于高功率应用。本研究阐明了控制卷对卷（R2R）原子层沉积（ALD）纳米硒基电极加工-结构-性能关系的关键因素。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），从头算分子动力学（AIMD）模拟电极开发。实验计划的重点是在实验室规模R2R的基础上研究工业规模R2R，电化学分析和ALD涂层/Se/2D碳电极（阴极）结构的分析表征。GOALI合作伙伴参与将实验室ALD结果转化为R2R ALD小规模生产运行，并将材料包装成商业规模的袋式电池。这项工作结合了最先进的电极和ALD涂层的试验生产线R2R制造技术，以及采用TEM和表面科学XPS等先进微结构表征技术。电极的电分析测试在多尺度下进行，从实验室2032（22毫米直径x 3.2毫米高度）纽扣电池到商业袋电池。这项研究的核心是学术界和工业界的合作伙伴关系，这为该方法带来了独特的智力优势，允许从基本机械洞察到制造工业规模电极的广泛学习。该奖项反映了美国国家科学基金会的法定使命，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。

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 electrodes for powerful new batteries. The most commonly used lithium-ion batteries cannot meet the ever-increasing energy demand of our society. Lithium-selenium batteries are a viable replacement for lithium-ion batteries but problems arise in the manufacture of lithium-selenium batteries at industrial scale. This project addresses these issues and creates transformative new insights into roll-to-roll atomic layer deposition, 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.