DMREF: Design of fast energy storage pseudocapacitive materials

非技术描述：电能存储对于能源转换和减少温室气体排放至关重要。虽然近年来电池的电力存储在存储能量方面取得了重大进展，但一个主要挑战是充电所需的长时间。电容器代表了另一类可以快速充电的电能存储设备。这种电容式能量存储对于许多需要快速存储和/或释放电能的应用来说是一项重要的技术。然而，目前的设备和材料只能存储有限的能量。能够存储大量电能的电容器的实现可能会对电网、电动移动解决方案和消费电子产品的能量存储产生巨大影响。该项目旨在设计一种新型电容材料，可以大大提高电化学电容器的储能能力，实现快速充放电。该项目的社会影响在于它对交通运输部门的脱碳做出了贡献，而交通运输部门目前占美国温室气体排放总量的29%。科学方法将基于材料设计循环，包括实验和建模，以定义具有高存储能力的电容材料的特征，本着材料基因组计划的精神，并基于对潜在材料的大规模计算筛选，以获得将进行实验测试的候选材料。该项目还将作为一个平台，为本科生和研究生提供与储能和建模相关的培训。将利用加州大学洛杉矶分校和斯坦福大学现有的基础设施，吸引有才华、种族和文化多样化的本科生群体从事尖端研究。技术描述：本研究计划的目的是将实验和计算方法紧密结合，确定基于伪电容的新一代电化学储能材料，定义为利用快速可逆的表面或近表面氧化还原反应的电荷存储方法，并构建集成储能材料的原型装置。虽然假电容的基本原理已经被理解，但目前还没有能力预测或设计显示假电容行为的材料。提出了一种双设计回路。第一个将在原子尺度上运行，并将第一性原理电子结构计算与合成和测试相结合。它将为第二级设计提供热力学和动力学信息，这将涉及到能量存储设备配置的优化，结合连续体建模和实验合成和表征。基于这种方法，将展示基于开发的假电容材料的能量存储装置。该项目将带来对控制赝电容材料性能因素的基本理解，并为高性能储能材料和器件的设计提供实用指南。通过建立材料结构、电荷存储动力学和电荷转移过程之间的相互关系，本研究将具有重要的科学价值。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。

Non-technical Description: Electrical energy storage is essential to the energy transition and to the reduction of greenhouse gas emissions. While electricity storage in batteries has made significant progresses in recent years in terms of the amount of energy stored, one major challenge is the long time required for charging. Capacitors represent another class of electrical energy storage devices that can be charged very quickly. Such capacitive energy storage is an important technology for numerous applications where electrical energy needs to be stored and/or released quickly. However, current devices and materials can store only a limited amount of energy. The realization of capacitors that could store a large amount of electrical energy could have an enormous impact on energy storage for the electricity grid, for electric mobility solutions, and for consumer electronics. The project aims at designing novel capacitive materials that can greatly increase the energy storage of electrochemical capacitors with fast charging and discharging. The project’s societal impact lies in its contributions towards the decarbonization of the transportation sector which accounts for 29% of all greenhouse gas emission in the United States today. The scientific approach will be based on a material design loop including experiments and modeling in order to define the features of capacitive materials enabling high storage ability, in the spirit of the Materials Genome initiative and on a large computational screening of prospective materials to obtain candidates that will be tested experimentally. The project will also serve as a platform for the training of undergraduate and graduate students in topics related to energy storage and modeling. Advantage will be taken of the existing infrastructure at UCLA and Stanford University to attract talented, ethnically and culturally diverse undergraduate student populations to work on cutting-edge research. Technical Description: The aim of this research program is to tightly combine experimental and computational methods to identify a new generation of electrochemical energy storage materials based on pseudocapacitance, defined as a charge storage approach which uses fast and reversible surface or near surface redox reactions, and to construct a prototype device integrating the energy storage materials. While the underlying principles of pseudocapacitance are understood, there is currently no ability to predict or design materials that display pseudocapacitive behavior. A double design loop is proposed. The first one will operate at the atomic scale and will combine first principle electronic structure calculations with synthesis and testing. It will provide thermodynamics and kinetic information to the second level of design that will involve optimization of energy storage device configurations, combining continuum modeling and experimental synthesis and characterization. From this approach, an energy storage device will be demonstrated based on the developed pseudocapacitive materials. The project will bring fundamental understanding of the factors governing pseudocapacitive material performance and provide practical guidelines for the design of high performance energy storage materials and devices. The research will also have significant scientific merit by establishing the interrelationships among material structure, charge storage dynamics, and charge transfer processes.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.