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.

技术摘要最近，人们发现了一类新型高能量密度、富含锂和锰的层状正极材料。该项目旨在通过集成第一性原理计算、CALPHAD 建模、材料加工以及电池组装和测试，构建具有所需性能的材料设计和加工所需的基础知识库。该基础知识库还为发现新的正极材料奠定了基因组基础。新的正极材料位于 xLi2MnO3ª(1-x)LiMO2 的多组分空间中，其中 M 是合金元素，包括 Mn、Co 和 Ni。在该项目中，第一性原理计算将用于系统地研究这些常见合金元素和潜在异常值对电子结构和电荷转移的影响，并预测各个相随温度和成分变化的热力学性质。 CALPHAD 建模将用于建立相位关系并优化成分空间（x 和 M），以获得卓越的充放电性能。为了验证第一原理计算和 CALPHAD 建模的预测，将合成具有定制成分的正极材料并组装纽扣电池以测试电池性能。该项目的目标是： 1. 建立对合金元素影响的基本了解，并寻找潜在的异常值；2. 开发 Li-Mn-Co-Ni-O 系统以及潜在异常值的热力学描述；3. 合成和表征正极材料，并根据计算模型和反馈测试电池性能，以改进数据库。非技术摘要新材料的开发以及定制现有材料以满足新的高要求应用的能力 对于持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性因素，因为材料占大多数制成品成本的一半以上。锂离子充电电池是电子设备和电动汽车等众多应用所需的低成本和高能量密度存储的关键组成部分。由于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限制，新型阴极的开发至关重要。最近，发现了一类新型高能量密度、富含锂和锰的层状正极材料。该项目旨在通过综合第一性原理计算、热力学建模、材料加工以及电池组装和测试，建立设计和加工具有所需性能的材料所需的基础知识库。该基础知识库还为发现新型正极材料奠定了基因组基础。该提案的智力价值在于其理论、计算和实验之间的协作、协同方法，可快速构建富锂和富锰层状正极材料的化学-加工-结构-性能知识库。这种综合方法将基于电池材料模拟、合成和评估方面的综合专业知识。该研究项目旨在通过进一步奠定基础来回答只有通过计算和实验相结合才能有效解决的基本问题，从而将美国的低成本和高能量密度正极材料研究推向新的水平。其中包括：就成本和性能而言，Li/Mn/M 层的最佳组合是什么？其稳定加工的成分/温度变化是什么？实现卓越性能的合金元素的潜在异常值是什么？除了低成本和高能量密度正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几个方面：a）教育学生成为掌握创新计算和实验方法以及材料和电池跨学科知识的专业人士； b) 鼓励学生在专业会议上进行演讲，以提高沟通技巧； c) 通过同行评审的期刊出版物培养学生的写作技能； d) 通过针对高中生的 SEEMS（地球和矿物科学暑期体验）计划和针对一年级学生的 WISER（科学与工程研究中的女性）计划，参与扩大弱势群体参与的活动，e) 为新材料研究范式做出贡献，缩短开发新材料的时间和改进现有材料，以尽量减少社会成本和对环境的负面影响，并提高美国制造业的竞争力。