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.

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.可行的LI/空气电池将加快使运输电气化的努力。保守的预测表明，LI/空气堆积可以达到1 kWh/kg接近的能量密度。这允许单电荷驾驶距离为400英里，匹配燃烧驱动的汽车。 PI提出，通过通过电子结构计算和实验数据为预测性连续性电化学模型告知LI/空气电池性能最大的现象最大。混合多尺度建模/实验方法将阐明排放/电荷机制，电压响应以及可重新吸收的Aprototic Li/Air Air Eir/Air Air Eir/Air Air Air。该团队结合了连续建模，从头算计算以及实验性电化学和结构表征的专业知识。对于两个主要的研究目标，学术/工业合作将支持可持续性计划的能源目标，以提高对运输先进能源存储技术的基本理解：（1）开发一个灵活的，实验性的基准测试的多规模建模框架。模拟将将材料特性的实验测量和从头开始预测纳入具有3相阴极结构的预测连续性LI/空气电池模型。 （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。获得的机械洞察力将揭示克服局限性并加速车辆可行的LI/空气电池的策略。同时理论和实验努力将参数化和验证多尺度理论模型，依赖于分子规模的热力学，动力学和传输性能，以模拟放电或电荷期间LI/空气电池的宏观响应。该方法将提高对LI/空气气管阴极中基本反应机制的了解的有限知识，并将原子尺度的体积和界面材料特性与细胞水平的性能指标相关联，例如可访问能力，速率能力和效率。在与Bosch RTC的LI/空中研究人员合作的基础上，通过Bosch的学生实习经验以及Bosch研究人员访问U. U的科学交流将得到加强。外展活动将促进研究与教学法之间的自然联系。在这里，主要目的是建立一个用于电化学研究的协作，多样化的环境，以实现四个主要的教育目标：（1）将研究问题整合到研究生电化学工程课程中的课程模块中，同时网络广播，以吸引寻求技术学位的学生； （2）通过提供本科研究机会并在课堂外提供论坛进行思想交流，使本科生接触能量存储技术； （3）宣传以支持代表性不足的少数民族和妇女参与科学，技术，工程和数学； （4）通过同行评审的出版物，会议演讲以及与UM金属/空气电池研究人员的每两周一次会议来传播研究产品。