EAGER: Design and synthesis of metal-organic frameworks for efficient hydrogen storage

EAGER：设计和合成用于高效储氢的金属有机框架

• 批准号: 1111731
• 负责人: Jianzhong Wu
• 金额: $ 5.5万
• 依托单位: University of California-Riverside
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-07-15 至 2012-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1111731&HistoricalAwards=false
• 关键词: EAGER; Design; synthesis; metal; organic

PI: Wu, JianzhongProposal Number: CBET - 1111731Intellectual merit: Design of MOF materials for efficient hydrogen storage requires a good understanding of hydrogen interaction with the substrate at the atomistic scales. Whereas the literature on hydrogen storage is now vast, conventional theory and simulation methods are insufficient to account for the non-classical behavior of hydrogen-MOF interactions that involve hydrogen dissociation/recombination. Novel computational methods are needed for successful description of the quantum effects affiliated with both the local electronic structures of hydrogen atoms near the active sites of the MOF materials and the weak but long-ranged van der Waals interactions among hydrogen molecules within the microscopic pores. A faithful description of the strongly correlated electronic/atomic systems is extremely challenging and the theoretical difficulty consists of a high risk of the proposed research. However, if successful, the theory will have tremendous impact because it provides quantitative connections of chemical reactions or electronic properties with physiochemical properties for macroscopic systems.Broader impacts: The exploratory research will contribute to fundamental understanding of multi-body phenomena entailing strongly correlated electronic, atomic and molecular interactions. A synergistic combination of theoretical and experimental investigations may lead to a better design of novel materials for hydrogen storage. The project will provide graduate and undergraduate students with opportunities to get first-hand experience on cutting-edge research that entails both theory and experiments. The PI and co-PI will promote outreach and exposure of underrepresented minority pre-college students to science and innovations.

主要研究者：吴建中提案编号：CBET -1111731智力价值：设计用于高效储氢的MOF材料需要在原子尺度上很好地理解氢与基材的相互作用。 尽管关于储氢的文献现在是大量的，但是传统的理论和模拟方法不足以解释涉及氢解离/复合的氢-MOF相互作用的非经典行为。 需要新的计算方法来成功地描述与MOF材料的活性位点附近的氢原子的局部电子结构和微观孔内的氢分子之间的弱但长程的货车德瓦尔斯相互作用相关联的量子效应。强关联电子/原子系统的忠实描述是极具挑战性的，理论上的困难包括所提出的研究的高风险。然而，如果成功，该理论将产生巨大的影响，因为它提供了宏观系统的化学反应或电子性质与物理化学性质的定量联系。更广泛的影响：探索性研究将有助于从根本上理解多体现象，这些现象涉及强烈相关的电子，原子和分子相互作用。 理论和实验研究的协同结合可能会导致更好地设计用于储氢的新型材料。该项目将为研究生和本科生提供机会，以获得第一手经验的前沿研究，需要理论和实验。 PI和co-PI将促进代表性不足的少数民族大学预科学生的外联和接触科学和创新。