GOALI: Experimentally validated multiscale modeling of Li/O2 cathodes

GOALI：经过实验验证的 Li/O2 阴极多尺度建模

• 批准号: 1336387
• 负责人: Donald Siegel
• 金额: $ 39.97万
• 依托单位: Regents of the University of Michigan - Ann Arbor
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-01 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1336387&HistoricalAwards=false
• 关键词: GOALI; Experimentally; validated; multiscale; modeling

PI: Monroe, CharlesProposal Number: 1336387Institution: University of Michigan Ann ArborTitle: GOALI: Experimentally validated multiscale modeling of Li/O2 cathodesThis collaboration project between the University of Michigan (UM) and Robert Bosch Research and Technology Center (Bosch RTC) will focus on development of robust multiscale models of rechargeable Li/air cathodes. A viable Li/air battery would speed efforts to electrify transportation. Conservative projections suggest that Li/air stacks could achieve energy densities near 1 kWh/kg. This allows single-charge driving distances of 400 miles, matching combustion-driven cars. The PIs propose to show what phenomena most impact Li/air cell performance by informing predictive continuum electrochemical models with electronic structure calculations and experimental data.The hybrid multi-scale modeling/experimental approach will elucidate discharge/charge mechanisms, voltage response, and performance of rechargeable aprotic Li/air cells. The team combines expertise in continuum modeling, ab initio computation, and experimental electrochemical and structural characterization. The academic/industrial collaboration will support the Energy for Sustainability Program objective to improve the fundamental understanding of advanced energy-storage technologies for transportation, for two primary research objectives: (1) to develop a flexible, experimentally benchmarked multi-scale modeling framework. Simulations will incorporate both experimental measurements and ab initio predictions of material properties into a predictive continuum-scale Li/air cell model with a 3-phase cathode structure; and (2) to use the modeling framework to identify, quantify, and predict performance-limiting phenomena in rechargeable Li/air cells. The mechanistic insight gained will reveal strategies to overcome limitations and accelerate development of viable Li/air batteries for vehicles. Simultaneous theoretical and experimental efforts will parameterize and validate the multi-scale theoretical model, reliant on molecular-scale thermodynamic, kinetic, and transport properties, to simulate the macroscopic response of Li/air cells during discharge or charge. The approach will improve the field?s limited knowledge about elementary reaction mechanisms in Li/air-battery cathodes, and will correlate atomic-scale bulk and interfacial material properties with cell-level performance metrics such as accessible capacity, rate capability, and efficiency. Building on a current collaboration with Li/air researchers at Bosch RTC, scientific exchanges will be strengthened by student internship experiences at Bosch and visits of Bosch researchers to UM.The outreach activities will foster the natural connection between research and pedagogy. Here the chief aim is to establish a collaborative, diverse environment for electrochemical research to achieve four primary educational goals: (1) Integration of research problems into a course module in a graduate Electrochemical Engineering course, webcast simultaneously to reach students seeking technical degrees; (2) Exposure of undergraduates to energy-storage technology by offering undergraduate research opportunities and developing forums outside the classroom for idea exchange; (3) Outreach to support participation by under-represented minorities and women in science, technology, engineering, and mathematics; and (4) Dissemination of research products via peer-reviewed publications, conference presentations, and biweekly meetings with UM metal/air battery researchers.

主要研究者：门罗，查尔斯提案编号：1336387机构：密歇根大学安娜堡分校标题：GOALI：实验验证的Li/O2阴极多尺度建模密歇根大学（UM）和罗伯特博世研究与技术中心（博世RTC）之间的这一合作项目将专注于可充电Li/空气阴极的稳健多尺度模型的开发。一个可行的锂/空气电池将加速运输的努力。保守的预测表明，Li/空气堆可以实现接近1 kWh/kg的能量密度。这使得单次充电行驶距离为400英里，匹配燃烧驱动的汽车。PI建议通过电子结构计算和实验数据为预测连续电化学模型提供信息，以显示哪些现象最影响Li/空气电池性能。混合多尺度建模/实验方法将阐明可充电非质子Li/空气电池的放电/充电机制，电压响应和性能。该团队结合了连续建模，从头计算，实验电化学和结构表征方面的专业知识。学术/工业合作将支持能源可持续发展计划的目标，以提高对交通运输先进储能技术的基本理解，两个主要研究目标：（1）开发灵活的，实验基准的多尺度建模框架。模拟将把材料特性的实验测量和从头算预测结合到具有三相阴极结构的预测性连续尺度Li/空气电池模型中;以及（2）使用建模框架来识别、量化和预测可充电Li/空气电池中的性能限制现象。所获得的机械洞察力将揭示克服限制和加速可行的车用锂/空气电池开发的策略。同时进行的理论和实验工作将参数化和验证多尺度理论模型，依赖于分子尺度的热力学，动力学和传输特性，以模拟放电或充电过程中Li/空气电池的宏观响应。该方法将改善该领域？的有限的知识，在锂/空气电池阴极的基本反应机制，并将相关的原子尺度的散装和界面材料的性能与电池级的性能指标，如可访问的容量，倍率性能和效率。在目前与博世RTC锂/空气研究人员合作的基础上，将通过学生在博世的实习经验和博世研究人员对澳大的访问加强科学交流。外展活动将促进研究与教学之间的自然联系。这里的主要目的是建立一个合作的，多样化的环境，电化学研究，以实现四个主要的教育目标：（1）研究问题整合到一个课程模块，在研究生电化学工程课程，网络直播同时达到学生寻求技术学位;（2）大学生接触能源-通过提供本科生研究机会和在课堂外开发思想交流论坛来促进存储技术;（3）开展外联活动，支持代表性不足的少数群体和妇女参与科学、技术、工程和数学;及（4）透过同行评审的出版物、会议简报及与澳大金属/空气电池研究人员的双周会议，传播研究产品。