Electrochemical Electron-Anion Exchange

电化学电子-阴离子交换

• 批准号: 1905294
• 负责人: Scott Warren
• 金额: $ 46.38万
• 依托单位: University of North Carolina at Chapel Hill
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-07-01 至 2023-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1905294&HistoricalAwards=false
• 关键词: Electrochemical; Electron; Anion; Exchange

PART 1: NON-TECHNICAL SUMMARY Lithium-ion batteries have been a dominant technology in portable electronics and vehicles, but further developments in batteries require the exploration of alternate approaches. This project takes a divergent approach to battery materials by exploring exchange of ions other than lithium. Specifically, this research explores the exchange of anions, which, so far, have received little attention. To provide fundamental understanding into the use of anions, this project seeks to discover materials that can transport and store anions. In addition, the project seeks to understand the mechanism of anion movement. The project uses computational predictions of anion movement to aid materials discovery. In addition, the project experimentally validates these predictions through materials synthesis and characterization. By combining computation and experiment, this work provides a deeper understanding of new types of materials that will ultimately impact society by improving electric vehicles and portable electronics. The project advances education and diversity by involving underrepresented students in the research and by teaching the broader public about the scientific discoveries made in this research through several outreach programs. PART 2: TECHNICAL SUMMARYThis proposal develops a fundamental understanding of electrochemical electron-anion exchange, a process in which the electrons in a material are replaced by anions under electrochemical control. This exchange process has not been studied previously but has the potential to yield batteries with favorable characteristics. This research project combines data mining and predictive modeling, synthesis of new materials, and advanced characterization toward the objectives of: (1) identifying design rules for materials that can exhibit electrochemical electron-anion exchange, (2) understanding how composition and structure influence the rate of anion diffusion, and (3) understanding how composition and structure influence the rate and mechanism of electron diffusion. These three objectives will provide fundamental understanding into a new class of materials, both in terms of their structure and dynamics. This new understanding will accelerate the development of future classes of batteries and other electronic devices. This project is also improving scientific education by developing several programs. These include: (1) an outreach effort to increase the number of undergraduates from HBCUs who apply to graduate school, (2) involving underrepresented undergraduates in this research project, (3) creating a new writing program to give graduate students instruction on the writing of scientific manuscripts and grants, (4) engaging children and the general public in the research on 2D materials through hands-on demonstrations, and (5) involving high school students in the research, especially those from underrepresented populations.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.

第一部分： 锂离子电池一直是便携式电子产品和车辆中的主导技术，但电池的进一步发展需要探索替代方法。 该项目通过探索锂以外的离子交换，对电池材料采取不同的方法。 具体来说，这项研究探讨了阴离子的交换，到目前为止，很少受到关注。 为了提供对负离子使用的基本理解，该项目旨在发现可以运输和储存负离子的材料。 此外，该项目旨在了解负离子运动的机制。 该项目使用计算预测的阴离子运动，以帮助材料发现。 此外，该项目通过材料合成和表征实验验证了这些预测。 通过将计算和实验相结合，这项工作提供了对新型材料的更深入了解，这些材料最终将通过改进电动汽车和便携式电子产品来影响社会。 该项目通过让代表性不足的学生参与研究，并通过几个推广计划向更广泛的公众介绍这项研究中的科学发现，来促进教育和多样性。 第二部分： 技术概述该提案发展了对电化学电子-阴离子交换的基本理解，在电化学控制下，材料中的电子被阴离子取代的过程。这种交换过程以前没有研究过，但有可能产生具有良好特性的电池。该研究项目结合了数据挖掘和预测建模，新材料的合成和先进的表征，旨在实现以下目标：（1）确定可以表现出电化学电子-阴离子交换的材料的设计规则，（2）了解成分和结构如何影响阴离子扩散的速率，以及（3）了解成分和结构如何影响电子扩散的速率和机制。这三个目标将提供对一类新材料的基本理解，包括它们的结构和动力学。 这一新的认识将加速未来电池和其他电子设备的发展。该项目还通过制定若干方案来改善科学教育。其中包括：（1）努力增加HBCU申请研究生院的本科生人数，（2）让代表性不足的本科生参与这项研究项目，（3）创建一个新的写作计划，为研究生提供科学手稿和赠款的写作指导，（4）通过动手演示，让儿童和公众参与2D材料的研究，以及（5）让高中生参与研究，特别是那些来自代表性不足的人群。该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估来支持。

项目成果

Counting Electrons in Electrides

计算电子化合物中的电子

• DOI: 10.1021/jacs.3c10876
• 发表时间: 2023
• 期刊: Journal of the American Chemical Society
• 影响因子: 15
• 作者: Weaver, Samuel M.;Sundberg, Jack D.;Slamowitz, Connor C.;Radomsky, Rebecca C.;Lanetti, Matthew G.;McRae, Lauren M.;Warren, Scott C.
• 通讯作者: Warren, Scott C.

Synthesis and Electronic Structure of a 3D Crystalline Stack of MXene-Like Sheets

• DOI: 10.1021/acs.chemmater.9b03722
• 发表时间: 2019-12-10
• 期刊: CHEMISTRY OF MATERIALS
• 影响因子: 8.6
• 作者: Druffel, Daniel L.;Lanetti, Matthew G.;Warren, Scott C.
• 通讯作者: Warren, Scott C.

Simmate: a framework for materials science

Simmate：材料科学框架

• DOI: 10.21105/joss.04364
• 发表时间: 2022
• 期刊: Journal of Open Source Software
• 作者: Sundberg, Jack D.;Benjamin, Siona S.;McRae, Lauren M.;Warren, Scott C.
• 通讯作者: Warren, Scott C.

High-throughput discovery of fluoride-ion conductors via a decoupled, dynamic, and iterative (DDI) framework

通过解耦动态迭代（DDI）框架高通量发现氟离子导体

• DOI: 10.1038/s41524-022-00786-8
• 发表时间: 2022-05-06
• 期刊: NPJ COMPUTATIONAL MATERIALS
• 影响因子: 9.7
• 作者: Sundberg, Jack D.;Druffel, Daniel L.;Warren, Scott C.
• 通讯作者: Warren, Scott C.