CDMR: Design and Processing of High-Energy-Density Cathodes for Li-ion Batteries

CDMR：锂离子电池高能量密度正极的设计与加工

• 批准号: 1310289
• 负责人: Zi-Kui Liu
• 金额: $ 36万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-15 至 2016-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1310289&HistoricalAwards=false
• 关键词: CDMR; Design; Processing; Energy; Density

Technical AbstractRecently, a new class of high-energy-density, Li- and Mn-rich layered cathode materials has been discovered. The project aims to build the fundamental knowledge base needed to progress towards design and processing of the materials with desired properties through integrated first-principles calculations, CALPHAD modeling, materials processing, and battery assembling and testing. This fundamental knowledge base also builds the genome foundation to discover new cathode materials. The new cathode material resides in a multi-component space of xLi2MnO3ª(1-x)LiMO2 with M being alloying elements including Mn, Co, and Ni. In the project, first-principles calculations will be used to systematically investigate the effects of these common alloying elements and potential outliers on electronic structures and charge transfers and predict thermodynamic properties of individual phases as a function of temperature and compositions. CALPHAD modeling will be utilized to establish phase relations and optimize the composition space (x and M) for superior charging-discharging performance. To validate the predictions from first-principles calculations and CALPHAD modeling, cathode materials will be synthesized with tailored composition and assemble coin cells to test battery performance. The project objectives are: 1.Establish fundamental understanding of effects of alloying elements and search for potential outliers;2.Develop a thermodynamic description of the Li-Mn-Co-Ni-O system plus potential outliers;3.Synthesize and characterize cathode materials and test battery performance based on computational modeling and feedback to improve databases.Nontechnical SummaryThe development of new materials and the capability of tailoring existing materials to meet new and demanding applications are critical for continued improvements in the quality of human life. Materials are a determining factor in the global competitiveness of the U.S. manufacturing industry as materials account for up to half of the costs of most manufactured products. Li-ion rechargeable batteries are the key constituent for low cost and high-energy-density storages needed for numerous applications such as electronic devices and electric vehicles. The development of novel cathodes is critical because of the limitations of cost and energy density for cathodes used in current rechargeable Li-ion batteries. Recently, a new class of high-energy-density, Li- and Mn-rich layered cathode materials has been discovered. The project aims to build the fundamental knowledge base needed to progress towards design and processing of the materials with desired properties through integrated first-principles calculations, thermodynamic modeling, materials processing, and battery assembling and testing. This fundamental knowledge base also builds the genome foundation to discover new cathode materials.The proposal's intellectual merit lies on its collaborative, synergistic approaches between theory, computation, and experiments to rapidly build a chemistry-processing-structure-property-performance knowledge base for the Li- and Mn-rich layered cathode materials. This integrated approach will be based on the combined expertise in simulations, syntheses, and evaluation of battery materials. The research project aims to move the low cost and high-energy-density cathode materials research in the US to a new level by further building the foundation to answer fundamental questions that can only be addressed efficiently via combined computational and experimental methodology. These include: what is the best combination of Li/Mn/M layers in terms of cost and performance? what are the composition/temperature variations for their robust processing? and what are the potential outliers of alloying elements for superior performances?Broader impacts include following aspects, in addition to economic impact of low-cost and high-energy-density cathode materials on battery manufacturing, a) educate students to be professionals mastering both innovative computational and experimental approaches with cross-disciplinary knowledge of materials and batteries; b) encourage students to make presentations at professional meetings to improve communication skills; c) foster students' writing skills through peer reviewed journal publications; d) participate in activities to broaden the participation of underrepresented groups through the SEEMS (Summer Experience in Earth and Mineral Science) programs for high school students and WISER (Women in Science and Engineering Research) program for first year students, e) contribute to new materials research paradigm in shortening the time for developing new materials and improving existing materials to minimize the cost to the society and the negative impact to the environment, and increasing the competitiveness of US manufacturing.

技术上的技术是，已经发现了一种新的高能密度，Li-和Mn富含层的阴极材料。该项目旨在通过集成的第一原理计算，calphad建模，材料处理以及电池组装和测试来建立逐步设计和处理具有所需属性的材料所需的基本知识库。这个基本知识库还建立了基因组基础，以发现新的阴极材料。 XLI2MNO3ª（1-X）Limo2的多组分空间中的新的阴极材料住宅，M是MN，CO和NI在内的合金元素。在该项目中，第一原理计算将用于系统地研究这些常见合金元素和潜在离群值对电子结构和电荷转移的影响，并预测单个相的热力学特性，这是温度和成分的函数。 Calphad建模将用于建立相位关系并优化组成空间（X和M），以进行出色的充电 - 放电性能。为了验证第一原理计算和calphad建模的预测，将通过量身定制的成分和组装硬币单元合成阴极材料以测试电池性能。项目目标是：1。对合金元素的影响和寻找潜在异常值的基本了解； 2.对Li-Mn-Co-Ni-O System以及潜在的异常值进行热力学描述； 3. 3.均衡； 3.模拟和表征阴极的材料，并测试基于对数据的材料和反馈的新材料，并为新的材料提供了新的材料，并要求新的材料，并将其用于新的材料，并将其范围用于新的材料，以实现新的材料，以实现新材料的范围，以实现新材料的范围，以实现新材料的范围。对于继续改善人类生活质量至关重要。材料是美国制造业全球竞争力的决定因素，因为材料占大多数制造产品成本的一半。锂离子可充电电池是低成本和高能密度储藏的关键构成，例如电子设备和电动汽车。新型阴极的发展至关重要，因为在当前可充电锂离子电池中使用的阴极的成本和能量密度的局限性。最近，已经发现了一种新的高能密度，LI-和MN富含层的阴极材料。该项目旨在通过集成的第一原理计算，热力学建模，材料处理以及电池组装和测试来建立逐步设计和处理具有所需属性的材料所需的基本知识库。这个基本的知识基础还建立了基因组基础，以发现新的阴极材料。该提案的知识分子在于其理论，计算和实验之间的协作，协同方法，以快速建立化学处理结构结构 - 实现li-和MN层次层次的天主教徒材料。这种集成的方法将基于模拟，合成和评估电池材料的综合专业知识。该研究项目旨在通过进一步建立基础来回答基本问题，而只能通过合并的计算和实验方法来回答基本问题，以将美国的低成本和高能密度阴极材料研究提高到新的水平。其中包括：在成本和性能方面，LI/MN/M层的最佳组合是什么？其稳健处理的组成/温度变化是什么？而且，除了低成本和高能量密度阴极材料对电池制造的经济影响外，更广泛的影响还包括以下方面的合金元素的潜在离群值，包括以下方面，a）教育学生是专业的掌握创新的计算和实验方法，并具有材料和电池的跨学科知识； b）鼓励学生在专业会议上进行演讲，以提高沟通能力； c）通过同行评审的期刊出版物培养学生的写作技巧； d）参与活动，以扩大代表性不足的群体的参与（夏季在地球和矿物科学领域的经验）为高中生和更明智的计划（科学和工程研究中的女性）为第一年的学生提供了计划，e）为新的材料研究范式贡献了缩短新材料的时间，以开发新材料的时间，并改善对社会和负面影响的现有材料，并增加对环境的竞争，从而使环境更加竞争。