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.

PI：吴建中提案编号：CBET - 1111731智力价值：设计用于高效储氢的MOF材料需要很好地理解原子尺度上氢与基底的相互作用。 尽管目前关于储氢的文献非常多，但传统的理论和模拟方法不足以解释涉及氢解离/重组的氢-MOF 相互作用的非经典行为。 需要新的计算方法来成功描述与 MOF 材料活性位点附近氢原子的局域电子结构以及微观孔隙内氢分子之间弱但长程的范德华相互作用相关的量子效应。对强相关电子/原子系统的忠实描述极具挑战性，理论难度在于所提出的研究的高风险。然而，如果成功，该理论将产生巨大影响，因为它提供了化学反应或电子特性与宏观系统的物理化学特性的定量联系。更广泛的影响：探索性研究将有助于对多体现象的基本理解，这些现象需要强相关的电子、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的新型储氢材料的设计。该项目将为研究生和本科生提供获得理论和实验前沿研究第一手经验的机会。 PI 和 co-PI 将促进代表性不足的少数族裔预科学生接触科学和创新。