Collaborative Research: CDS&E: Computational Exploration of Electrically Conductive Metal-Organic Frameworks as Cathode Materials in Lithium-Sulfur Batteries

合作研究：CDS

• 批准号: 2302617
• 负责人: Farnaz shakib
• 金额: $ 24万
• 依托单位: New Jersey Institute of Technology
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-09-01 至 2026-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2302617&HistoricalAwards=false
• 关键词: Collaborative; Research; CDS& Computational; Exploration

Lithium-sulfur batteries (LSBs) consisting of a lithium metal anode and an earth-abundant sulfur cathode have attracted much attention as a promising candidate for energy storage. To date, several challenges and technical hurdles prevent the development of LSBs. In this collaborative project, Professors Farnaz Shakib (New Jersey Institute of Technology) and Mohammad Momeni (University of Missouri–Kansas City) will investigate the design and application of electrically-conductive metal-organic frameworks (EC-MOFs) as cathode materials for LSBs. EC-MOFs are a new class of nanoporous materials with exceptionally high surface area and layered structures that can tolerate mechanical deformations during battery operation. This project will advance science by employing novel computational techniques to design and investigate the functionality of a new class of materials as cathodes. This will lead to the design of more efficient clean energy resources. During this project, graduate students will be trained as the skilled workforce for the future of STEM. Undergraduate and K-12 level students will learn the fundamentals of computational chemistry through full-day workshops and Summer Schools, which will help their growth in STEM fields.Despite intensive research on lithium-sulfur batteries (LSBs), finding a porous cathode material with a high electrical conductivity that can prevent sulfur shuttling to the anode is still a pressing challenge. The project will address the unique structural and electronic properties of Pi(𝜋)-stacked layered 2D electrically conductive metal-organic frameworks (EC-MOFs) as optimal cathode materials in LSBs. Apart from the apparent advantage of electrical conductivity, the layered architecture of EC-MOFs can endure extreme deformations without mechanical collapse. At the same time, their porous nature allows for efficient encapsulation of the active sulfur material in the cathode providing enhanced resistance toward its dissolution into the electrolyte solution (the shuttling effect). The primary goal of this project is to probe the virtually unlimited chemical space of EC-MOFs to introduce ideal candidates as cathode materials. Since a case-by-case analysis of thousands of EC-MOFs as potential cathode materials is impractical, this research follows two main objectives: (i) creating a comprehensive and expandable database of EC-MOFs with an automated crystal structure creation tool which will be followed by high-throughput screening discovery of EC-MOFs with desired structural and electrical properties; and (ii) investigating sulfur (S8) and its lithium-polysulfide derivatives’ encapsulation and possible transport at the electrode-electrolyte interface from advancedmolecular dynamics simulations.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.

由锂金属阳极和土壤丰富的硫阴极组成的锂硫电池（LSB）吸引了很多关注，作为保证储能的承诺候选者。迄今为止，一些挑战和技术障碍阻止了LSB的发展。在这个合作项目中，法尔纳兹·沙基布（Farnaz Shakib）（新泽西州理工学院）和穆罕默德·蒙尼尼（Mohammad Momeni）（密苏里大学 - 堪萨斯城）将调查电动金属有机框架（EC-MOFS）作为LSBS的原始材料的设计和应用。 EC-MOF是一种新的纳米多孔材料，具有异常高的表面积和分层结构，可以在电池运行过程中耐受机械变形。该项目将通过采用新颖的计算技术来设计和研究新的材料作为阴极的功能来推进科学。这将导致设计更高效的清洁能源。在这个项目中，研究生将被培训为STEM未来的熟练劳动力。本科和K-12级学生将通过全天研讨会和暑期学校学习计算化学的基础，这将有助于他们在STEM领域的增长。尽管进行了有关锂硫电池（LSBS）的深入研究，并找到具有高电导率的多孔阴极材料，可以防止硫磺穿梭对Anode dernode dispers挑战。该项目将介绍PI（𝜋）堆积的层次分层2D电导金属有机框架（EC-MOF）的独特结构和电子性能，作为LSB中的最佳阴极材料。除了电导率的明显优势外，EC-MOF的分层结构可以忍受极端变形而不会机械崩溃。同时，它们的多孔性质允许在阴极中有效封装活性硫材料，从而增强了对电解质溶液溶解的抗性（穿梭效应）。该项目的主要目标是探测EC-MOF的几乎无限的化学空间，以将理想的候选物作为阴极材料引入。由于对数千种EC-MOF作为潜在阴极材料的情况分析是不切实际的，因此该研究遵循了两个主要目标：（i）创建一个具有自动化晶体结构创建工具的EC-MOF的全面且可扩展的数据库，将通过对EC-MOF进行高直发的筛选，并具有所需的结构和电气性能； （ii）调查硫（S8）及其锂 - 硫化物衍生物的封装和可能从高级分子动力学模拟中的电极 - 电解质界面上的运输。该奖项反映了NSF的法定任务，并且通过使用基金会的知识优点和广泛的影响，通过评估我们的支持诚实，我们被认为是诚实的。