Collaborative Research: DMREF: GOALI: Discovering Materials for CO2 Capture in the Presence of Water via Integrated Experiment, Modeling, and Theory

合作研究：DMREF：GOALI：通过综合实验、建模和理论发现有水时捕获二氧化碳的材料

• 批准号: 2119433
• 负责人: Randall Snurr
• 金额: $ 138.23万
• 依托单位: Northwestern University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-09-01 至 2025-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2119433&HistoricalAwards=false
• 关键词: Collaborative; Research; DMREF; GOALI; Discovering

The concentration of carbon dioxide in the atmosphere has risen rapidly over the past century, creating significant concerns about global warming and ocean acidification. Carbon capture and sequestration is widely viewed as an essential tool, along with other technologies such as wind and solar energy, for keeping atmospheric CO2 levels from rising further. This project focuses on developing new materials for selective adsorption of CO2 versus N2. A primary emphasis will be the effect of water on CO2/N2 selectivity and CO2 capacity. The main goal of the proposed work is to develop integrated simulation, theoretical, and experimental methods for understanding the effect of water on CO2/N2 separations in nanoporous materials and to use these tools to speed up the discovery of new materials for CO2 capture. The development of new materials and technologies that enable cost-effective carbon capture at high-volume point sources is viewed by the International Energy Agency as an essential component of a many-pronged approach to combatting climate change. The project will contribute to the education of graduate and undergraduate students in a highly interdisciplinary project. Web and video-based education and outreach activities will reach a wider audience.In line with the Materials Genome Initiative, this project will contribute to the development of new strategies for creating metal-organic framework (MOF) materials with programmable structure, by precisely combining pre-assembled building blocks. The project will focus on a few MOF platforms that can be systematically tuned by changing the organic linkers and introducing extra-framework anions, extra-framework cations, and restructured MOF nodes. These “platform” MOFs are chosen from families of MOFs known to exhibit excellent stability. Optimization of MOF synthesis will be accelerated by use of robotic synthesis tools coupled with machine learning algorithms. Molecular simulation will be used to test new proposed material variations and provide molecular-level insights into observed behavior. The simulation models will be validated against adsorption data collected in the project, including multicomponent adsorption measurements, which are extremely scarce in the literature. All simulated and experimental adsorption data will be placed in publicly accessible databases. For the most promising materials, single-crystal X-ray studies of molecular siting and arrangements in the pores will be performed using a new technique that does not require synchrotron access.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.

在过去的世纪里，大气中二氧化碳的浓度迅速上升，引起了人们对全球变暖和海洋酸化的严重关切。碳捕获和封存被广泛认为是一个必不可少的工具，沿着其他技术，如风能和太阳能，以防止大气二氧化碳水平进一步上升。该项目的重点是开发选择性吸附CO2和N2的新材料。主要重点将是水对CO2/N2选择性和CO2容量的影响。拟议工作的主要目标是开发集成的模拟，理论和实验方法，以了解水对纳米多孔材料中CO2/N2分离的影响，并使用这些工具来加快CO2捕获新材料的发现。国际能源署认为，开发新材料和新技术，在大容量点源实现具有成本效益的碳捕获，是应对气候变化多管齐下的重要组成部分。该项目将有助于在一个高度跨学科的项目研究生和本科生的教育。通过网络和视频开展的教育和宣传活动将覆盖更广泛的受众，根据材料基因组计划，该项目将有助于制定新的战略，通过精确组合预先组装的构件，创造具有可编程结构的金属有机框架材料。该项目将专注于一些MOF平台，这些平台可以通过改变有机连接体和引入框架外阴离子，框架外阳离子和重组的MOF节点来系统地调整。这些“平台”M0 F选自已知表现出优异稳定性的M0 F家族。 MOF合成的优化将通过使用机器人合成工具与机器学习算法相结合来加速。分子模拟将用于测试新提出的材料变化，并提供对观察到的行为的分子水平的见解。模拟模型将根据项目中收集的吸附数据进行验证，包括多组分吸附测量，这在文献中是非常罕见的。所有模拟和实验吸附数据都将存入可公开查阅的数据库。对于最有前途的材料，单晶X射线研究的分子选址和安排在孔隙中将使用一种新的技术，不需要同步加速器访问。这个奖项反映了NSF的法定使命，并已被认为是值得通过评估使用基金会的智力价值和更广泛的影响审查标准的支持。

项目成果

Insights into dual-functional modification for water stability enhancement of mesoporous zirconium metal–organic frameworks

介孔金属锆-有机框架双功能改性增强水稳定性的见解

• DOI: 10.1039/d2ta03851j
• 发表时间: 2022
• 期刊: Journal of Materials Chemistry A
• 影响因子: 11.9
• 作者: Liu, Jian;Anderson, Ryther;Schmalbach, Kevin M.;Sheridan, Thomas R.;Wang, Zhao;Schweitzer, Neil M.;Stein, Andreas;Mara, Nathan A.;Gomez-Gualdron, Diego;Hupp, Joseph T.
• 通讯作者: Hupp, Joseph T.

Adsorption of a PFAS Utilizing MOF-808: Development of an Undergraduate Laboratory Experiment in a Capstone Course

利用 MOF-808 吸附 PFAS：顶点课程中本科生实验室实验的开发

• DOI: 10.1021/acs.jchemed.2c00910
• 发表时间: 2023
• 期刊: Journal of Chemical Education
• 影响因子: 3
• 作者: VanOursouw, Tyler M.;Rottiger, Trevor;Wadzinski, Kiley A.;VanderWaal, Brian E.;Snyder, Madison J.;Bittner, Riley T.;Farha, Omar K.;Riha, Shannon C.;Mondloch, Joseph E.
• 通讯作者: Mondloch, Joseph E.