POWRE: Solid State NMR of Battery Materials and Ionic Conductors: Calculations and Experiments

POWRE：电池材料和离子导体的固态核磁共振：计算和实验

• 批准号: 0074858
• 负责人: Clare Grey
• 金额: $ 8.71万
• 依托单位: SUNY at Stony Brook
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-06-01 至 2002-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0074858&HistoricalAwards=false
• 关键词: POWRE; Solid; State; NMR; Battery

The aim of this project is for the P.I. to broaden her expertise to encompass a variety of theoreti-cal methods for studying local properties (e.g., atomic and electronic structure and ionic mobil-ity) in solids. The approach involves collaborations and extended visits to groups at the Univer-sity of Oxford and at the University Louis Pasteur in Strasbourg. The P.I. will conduct theoretical studies and develop collaborations to assist with interpreting and understanding experimental data. Theoretical studies are needed to understand experimental data and significantly enhance the information extracted from NMR experiments. Equally important is to ensure that questions posed and addressed by theoretical calculations are targeted at specific experimental observa-tions. The visits to France will also allow the P.I. to develop collaborations with battery groups, to ensure that the P.I. has access to the most technologically important cathode materials. In order to improve the data that can be acquired from these typically paramagnetic materials, the PI will acquire an extremely fast MAS probe; fast MAS should reduce the electronic-nuclear dipolar coupling allowing spectra from unenriched 7 Li materials to be obtained.%%% This is a research enhancement grant made under the Professional Opportunities for Women in Research and Education (POWRE) program. The project provides partial support for a sabbatical year which will allow the PI to understand how relevant theoretical methods work, the current approximations, and how the methods may be applied to her own research program. Three differ-ent POWRE activities will be carried out: 1. The PI will visit Dr. Mark Wilson and Prof. Paul Madden in the Department of Physical Chemistry at the University of Oxford, to work with them to model ionic transport and local structures in the PI's fluoride systems. 2. Semi-empirical cal-culations of 19 F chemical shifts for the PI's disordered fluorides and oxyfluorides will be per-formed, in collaboration with Dr. Francis Taulelle at the University Louis Pasteur. 3. The P.I. will develop collaborations with a theory group, in order to perform density functional theory calcu-lations, to rationalize the local electronic structures that have been proposed from NMR data of lithium-ion cathode materials. The project is co-supported by the Division of Materials Research, and the MPS OMA(Office of Multidisciplinary Activities). ***

该项目的目的是为 P.I.扩大她的专业知识，涵盖研究固体局部特性（例如原子和电子结构以及离子迁移率）的各种理论方法。该方法包括合作以及对牛津大学和斯特拉斯堡路易斯巴斯德大学的团体进行长期访问。 P.I.将进行理论研究并开展合作，以协助解释和理解实验数据。需要进行理论研究来理解实验数据并显着增强从 NMR 实验中提取的信息。同样重要的是确保理论计算提出和解决的问题针对特定的实验观察。对法国的访问也将使 P.I.发展与电池组的合作，以确保 P.I.可以获得技术上最重要的阴极材料。为了改进从这些典型顺磁性材料中获取的数据，PI 将获得极快的 MAS 探头；快速 MAS 应减少电子-核偶极耦合，从而获得未富集的 7 Li 材料的光谱。%%% 这是根据女性研究和教育专业机会 (POWRE) 计划提供的研究增强补助金。该项目为休假一年提供部分支持，这将使 PI 能够了解相关理论方法的工作原理、当前的近似值以及如何将这些方法应用于她自己的研究项目。将开展三项不同的 POWRE 活动： 1. PI 将拜访牛津大学物理化学系的 Mark Wilson 博士和 Paul Madden 教授，与他们合作模拟离子输运和局域结构。 PI 的氟化物系统。 2. 将与路易斯巴斯德大学的 Francis Taulelle 博士合作，对 PI 无序氟化物和氟氧化物的 19 F 化学位移进行半经验计算。 3. P.I.将与理论小组合作，进行密度泛函理论计算，合理化根据锂离子正极材料的核磁共振数据提出的局域电子结构。该项目得到了材料研究部和MPS OMA（多学科活动办公室）的共同支持。 ***