GOALI: Experimentally validated multiscale modeling of Li/O2 cathodes

PI: Monroe， charles提案编号：1336387机构：密歇根大学安娜堡标题：目标ali：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）之间的合作项目将专注于开发可充电Li/空气阴极的稳健多尺度模型。一种可行的锂/空气电池将加速交通电气化的努力。保守的预测表明，锂/空气堆可以达到接近1千瓦时/公斤的能量密度。这使得单次充电的行驶距离可以达到400英里，与燃烧驱动的汽车相当。pi建议通过电子结构计算和实验数据来告知预测连续体电化学模型，以显示哪些现象对锂/空气电池性能影响最大。混合多尺度建模/实验方法将阐明可充电非质子锂/空气电池的放电/充电机制、电压响应和性能。该团队结合了连续体建模、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，主要有两个研究目标：(1)开发一个灵活的、实验基准的多尺度建模框架。模拟将结合实验测量和材料特性的从头算预测到具有三相阴极结构的预测连续尺度锂/空气电池模型中；(2)使用建模框架来识别、量化和预测可充电锂/空气电池的性能限制现象。所获得的机械洞察力将揭示克服限制和加速可行的汽车锂/空气电池发展的策略。同时，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、动力学和输运性质，以模拟锂/空气电池在放电或充电过程中的宏观响应。该方法将改善该领域？我们对锂/空气电池阴极的基本反应机制了解有限，并且将把原子尺度的体积和界面材料特性与电池级性能指标（如可访问容量、速率能力和效率）联系起来。在目前与博世研究中心Li/air研究人员合作的基础上，将通过学生在博世的实习经历和博世研究人员访问澳大来加强科学交流。外展活动将促进研究与教学之间的自然联系。这里的主要目的是为电化学研究建立一个协作的、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的课程模块中，同时进行网络直播，以达到寻求技术学位的学生；(2)通过提供本科生研究机会和在课堂外举办论坛进行思想交流，使本科生接触到储能技术；(3)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、会议报告和与UM金属/空气电池研究人员的双周会议传播研究成果。

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.