GOALI: Mechanisms of Lithiation and Delithiation Reactions in Layered Materials Combining Transmission Electron Microscopy and Atomic Scale Modeling

非技术描述：该项目的重点是了解电池如何在原子水平上工作。产生能量的方法有很多，但最终的限制往往是如何储存能量。今天，社会高度依赖电池，包括可充电电池。层状材料，如二硫化钼，可能是改善这些电池的关键。透射电子显微镜使研究人员能够观察和识别单个原子，但这些研究中产生的数据只能使用先进的材料建模方法进行充分解释。通过与Yardney分部的工程师和化学家合作，本科生和研究生对电池有了广泛的实际了解，同时也培养了改进这些电池所需的专业知识和技能。在这样做时，学生需要对陶瓷，材料科学，物理，化学和电化学的综合理解。一名博士后正在进行原位实验，并将计算机建模与金属和层状材料的反应联系起来。 然后，毕业生就可以很好地加入各种公司（从运输到医疗植入物），这些都是美国各地迫切需要的。通过参与包括康州大学导师连接在内的几项社区外展活动，确保了这项研究的更广泛影响（针对高中生）和孩子们也是科学家（KAST）K-12暑期项目（针对多元化和代表性不足的群体和东北联盟）。这些实验室还参加了高中初中和高中学生的大学前体验计划，学生与教授和研究生互动。技术专长：该项目的重点是在原子尺度上的表征和建模嵌入。这项研究将透射电子显微镜中的原位实验与原子尺度建模方法相结合，以提高我们对锂和钠如何从层状材料中进出（即嵌入）的理解。这些层状材料是可充电电池的关键组成部分，嵌入过程是如何完成充电和充电的。本研究比较了石墨与包括二硫化钼在内的几种过渡金属二硫属化合物的插层过程。该项目充分利用表征和计算方法的最新进展，允许在相同的长度尺度上调查机制，该奖项反映了NSF的法定使命，并通过利用基金会的知识价值和更广泛的知识价值进行评估，被认为值得支持。影响审查标准。

NON-TECHNICAL DESCRIPTION: This project focuses on understanding how batteries work at the atomic level. There are many methods for generating energy, but ultimately the limitation is often how to store that energy. Today, society is highly dependent on batteries, including rechargeable ones. Layered materials, such as molybdenum disulphide, may provide the key to improving these batteries. Transmission electron microscopy allows researchers to observe and identify individual atoms, but the data generated in such studies can only be fully interpreted using advanced materials-modeling methods. By working with engineers and chemists at the Yardney Division of EaglePicher, undergraduate and graduate students gain a broad practical understanding of batteries, while also developing the expertise and skills necessary to improve these batteries. In doing so, students need a combined understanding of ceramics, materials science, physics, chemistry and electrochemistry. A postdoctoral associate is performing in situ experiments and is linking the computer modeling to understand how the metals and layered material react. Graduates are then well positioned to join companies across a spectrum (from transportation to medical implants) where they are urgently needed across the U.S. The broader impact of this research is ensured by participating in several community outreach activities including the UConn Mentor Connection (for high-school students) and the Kids are Scientists Too (KAST) K-12 summer program (which targets diverse and underrepresented groups and the Northeast Alliance). These laboratories also participate in a pre-college experience program for high-school junior and senior students where students interact with professors and graduate students. TECHNICAL DETAILS: This project focuses on the characterization and modeling intercalation at the atomic scale. This research combines in situ experimentation in the transmission electron microscope with atomic scale modeling methods to improve our understanding of how lithium and sodium move into and out from layered materials (i.e. intercalation). These layered materials are a critical component of rechargeable batteries and the intercalation process is how recharging and charging is accomplished. This research compares the intercalation process for graphite and several transition metal dichalcogenides including molybdenum disulphide. This project makes full use of the recent advances in both characterization and the computing methodologies that allow the investigation of the mechanisms at the same length scales, and also builds a strong link to industry that relies on this technology and needs safer and more reliable batteries.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.