CAREER: Computational Design of High-Performing V2O5 Cathodes for Zn-ion batteries

职业：锌离子电池高性能 V2O5 阴极的计算设计

• 批准号: 2339751
• 负责人: Hartwin Peelaers
• 金额: $ 50.46万
• 依托单位: University of Kansas Center for Research Inc
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2024
• 资助国家: 美国
• 起止时间: 2024-07-01 至 2029-06-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2339751&HistoricalAwards=false
• 关键词: CAREER; Computational; Design; Performing; V2O5

NONTECHNICAL SUMMARYLithium-ion batteries, with their high-energy density, high-discharge voltage, and relatively low cost, have been the battery of choice for a wide variety of applications, including portable consumer electronics, hybrid- and all-electric cars, and grid-scale energy storage. However, these batteries also come with drawbacks: potential safety issues and growing concerns regarding the availability of lithium and of the cathode materials. As an alternative, zinc-ion-based batteries with vanadium oxides as cathode material have emerged as a promising safe and cost-efficient option for grid-scale storage. With this CAREER award, the PI will employ state-of-the-art computational modeling approaches to design the most stable cathode material for zinc ions, thereby improving the performance and longevity of zinc-ion batteries. Such progress will benefit society because more intermittent green energy sources, like wind and solar, can be included in the electricity grid in a cost-efficient, reliable, and safe manner. This award also supports the PI's educational and outreach activities. The PI will train high school, undergraduate, and graduate students in research competencies, increase their computational proficiency, provide them with a better understanding of and confidence in the scientific method, and improve skills like critical thinking, problem solving, and presenting results. With this training, students will be better equipped to succeed in a wide variety of academic and non-academic careers. The educational components will directly contribute to an increase in the diversity of the STEM fields, and of physics in particular, through a combination of outreach, research opportunities for high school and undergraduate students, and an increase of underrepresented students admitted to PhD programs. TECHNICAL SUMMARYFor grid-scale storage, Zn-ion-based batteries with vanadium oxides as cathode material have emerged as a promising safe and cost-efficient alternative to Li-ion batteries, but fundamental knowledge of the properties of vanadium oxides is still lacking, which hinders progress in the field. This award supports theoretical and computational research and education with an aim to advance fundamental understanding of the physics and chemistry of the atomistic processes taking place in vanadium oxides during growth (point defects and defect complexes) and during de/intercalation (defects and interactions between defects, Zn ions, and polarons). The team will study co-intercalation, considering both dry and aqueous conditions. Degradation processes, such as detrimental phase transitions and structural degradation, will also be investigated, and deliberate doping will be explored to potentially mitigate these processes. The team will employ hybrid functional first-principles calculations, molecular dynamics (MD) simulations, machine-learned Gaussian Processes to accelerate MD simulations and the construction of phase diagrams, and a "color" charge method to accelerate MD simulations of intercalation and deintercalation. The fundamental knowledge gained is expected to lead to rational design rules to improve battery performance and shed light on experimental observations by providing insights into the physics and chemistry of the cathode at an atomic scale.This project is jointly funded by the Condensed Matter and Materials Theory program of the Division of Materials Research and the Established Program to Stimulate Competitive Research (EPSCoR).This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

非技术总结电池具有高能密度，高放电电压和相对较低的成本，已成为各种应用程序的首选，包括便携式消费电子产品，混合和全电动汽车以及网格尺度储能。但是，这些电池还带有缺点：潜在的安全问题以及对锂和阴极材料的可用性的日益关注。作为替代方案，带有锌氧化物作为阴极材料的基于锌离子的电池已成为一种有希望的安全且经济高效的网格尺度存储选择。通过此职业奖，PI将采用最新的计算建模方法来设计最稳定的阴极材料，从而提高锌离子电池的性能和寿命。这样的进步将使社会受益，因为更间歇性的绿色能源（如风能和太阳能）可以以成本效益，可靠和安全的方式包括在电网中。该奖项还支持PI的教育和外展活动。 PI将培训高中，本科生和研究生研究能力，提高计算能力，使他们对科学方法有更好的理解和信心，并提高诸如批判性思维，解决问题和提出结果之类的技能。通过这项培训，学生将获得更好的能力，可以在各种学术和非学术职业中取得成功。教育组成部分将直接通过宣传，高中和本科生的研究机会以及参加博士学位课程的代表性不足的学生增加，尤其是物理学的多样性，尤其是物理学的多样性。技术摘要用于网格尺度存储，基于Zn-ION的电池，带有钒氧化物作为阴极材料的电池已成为一种有希望的安全且具有成本效益的锂离子电池替代品，但仍然缺乏对钒氧化物特性的基本知识，这阻碍了该领域的进展。该奖项支持理论和计算研究和教育，旨在促进对生长期间（点缺陷和缺陷复合物）以及DE/Intercation（De/Intercation（De/Intercation）（缺陷和缺陷和相互作用，ZN IONS和Pollyons）的缺陷和相互作用，对原子氧化物的物理和化学的理解。考虑到干燥和水性条件，该团队将研究共同介入。还将研究降解过程，例如有害的相转换和结构降解，并将探索故意的掺杂以减轻这些过程。该团队将采用混合功能第一原则计算，分子动力学（MD）模拟，机器学习的高斯工艺来加速MD模拟和相图的构建以及“颜色”电荷方法来加速互插图和减小的MD模拟。预计所获得的基本知识将导致合理的设计规则，以提高电池性能，并通过在原子范围内提供对阴极的物理和化学的见解，从而阐明实验性观察。该项目由凝结的物质和材料理论计划共同资助，由材料研究和既定的研究（Epscor）的启发性研究（EPSCOR）的批准材料研究计划。通过使用基金会的智力优点和更广泛影响的评论标准进行评估。