FMSG: Eco: Electrocatalytic Production of Valuable Polymer Feedstocks from Biomass-derived Furanics and CO2

FMSG：Eco：利用生物质衍生的呋喃和二氧化碳电催化生产有价值的聚合物原料

• 批准号: 2328176
• 负责人: Yujie Sun
• 金额: $ 50万
• 依托单位: University of Cincinnati Main Campus
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2024
• 资助国家: 美国
• 起止时间: 2024-01-01 至 2025-12-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2328176&HistoricalAwards=false
• 关键词: FMSG; Eco; Electrocatalytic; Production; Valuable

Among biomass-derived intermediate compounds, furanics stand out as particularly appealing targets in that they exhibit great promise for chemical transformation to a variety of value-added end products including the important biopolymer precursor 2,5-furandicarboxylic acid (FDCA). Although several thermochemical synthetic strategies of FDCA from furfural or 2-furoic acid have been reported, the requirements of stoichiometric oxidants, expensive catalysts, toxic solvents/reagents, and/or potentially harsh conditions render these synthetic strategies non-optimal for the large-scale manufacturing of FDCA. This project, led by Yujie Sun (University of Cincinnati) in collaboration with Arun Mannodi Kanakkithodi (Purdue University), aims to develop an innovative electrochemical process, namely electrocatalytic bromine-mediated carboxylation (EBrC), to produce FDCA from 2-furoic acid and carbon dioxide under ambient conditions. Since carbon dioxide is directly utilized in this process as a C1 feedstock for the final carboxylation step, the proposed EBrC strategy for FDCA production is essentially carbon-negative with potential environmental and societal benefits. Data-driven screening of reaction conditions using computation and machine learning will help guide the design and development of competent electrocatalytic systems.The overall objective of this seed grant is to develop an electrocatalytic approach for the synthesis of an important biopolymer precursor, namely 2,5-furandicarboxylic acid (FDCA), using biomass-derived and industrially produced furfural and carbon dioxide, and also build the talent pool of future research scientists in the emerging field of organic electrocatalysis. The generated data, simulation frameworks, and tools for training models and predicting properties will be publicly released in a Findable, Accessible, Interoperable, Reusable (FAIR) format for the benefit of the materials community, via the Materials Data Facility and nanoHUB, an online repository housed at Purdue University which provides free and open access to this information for educators and students. The PI’s (Sun) group at the University of Cincinnati (UC) will build on its active involvement in outreach programs including the UC Community Day Open House, the UC-Chem Summer Camp, and Science Day at the UC Center for Field Studies. The co-PI’s (Mannodi Kanakkithodi) group at Purdue University will develop new nanoHUB resources based on the density functional theory calculations and machine learning results from the project. These resources will be used for education and outreach, including incorporation into graduate courses at Purdue University and as content for hands-on workshops on materials informatics organized on behalf of nanoHUB, which is typically attended by 100 to 300 students and researchers from across the world.This Future Manufacturing award was supported by funding from the Division of Chemistry in the Directorate for Mathematical and Physical Sciences.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.

在生物质衍生的中间体化合物中，呋喃类化合物作为特别有吸引力的目标脱颖而出，因为它们表现出化学转化为各种增值最终产品的巨大前景，包括重要的生物聚合物前体2，5-呋喃二甲酸（FDCA）。尽管已经报道了由糠醛或2-糠酸进行FDCA的几种热化学合成策略，但化学计量的氧化剂、昂贵的催化剂、有毒溶剂/试剂和/或潜在的苛刻条件的要求使得这些合成策略对于FDCA的大规模制造而言不是最佳的。该项目由Yujie Sun（辛辛那提）与Arun Mannodi Kanakkithodi（普渡大学）合作领导，旨在开发一种创新的电化学过程，即电催化溴介导的羧化（EBrC），以在环境条件下从2-糠酸和二氧化碳生产FDCA。由于二氧化碳在该方法中直接用作最终羧化步骤的C1原料，因此所提出的用于FDCA生产的EBrC策略基本上是碳负的，具有潜在的环境和社会效益。利用计算和机器学习对反应条件进行数据驱动筛选将有助于指导设计和开发合格的电催化系统。这项种子基金的总体目标是开发一种电催化方法，用于使用生物质衍生和工业生产的糠醛和二氧化碳合成重要的生物聚合物前体，即2，5-呋喃二甲酸（FDCA），并为新兴的有机电催化领域的未来研究科学家建立人才库。生成的数据，模拟框架和用于训练模型和预测属性的工具将通过材料数据设施和nanoHUB（位于普渡大学的在线存储库）以可查找，可扩展，可互操作，可重用（FAIR）格式公开发布，以造福于材料社区，为教育工作者和学生提供免费开放的信息。辛辛那提大学（UC）的PI（Sun）小组将积极参与外展计划，包括UC社区日开放日、UC化学夏令营和UC实地研究中心的科学日。普渡大学的合作PI（Mannodi Kanakkithodi）小组将根据该项目的密度泛函理论计算和机器学习结果开发新的nanoHUB资源。这些资源将用于教育和宣传，包括纳入普渡大学的研究生课程，并作为代表nanoHUB组织的材料信息学实践讲习班的内容，该奖项通常由来自世界各地的100至300名学生和研究人员参加。该未来制造奖由数学和物理理事会化学部资助。科学。该奖项反映了NSF的法定使命，并且通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。