Functional Microporous Metal-Organic Materials for Adsorption Applications: Experimental Investigations and Molecular Modeling

提案编号：CBET- 0700498提案类型：研究者发起首席研究员：KRISTA walton联系：堪萨斯州立大学提案标题：用于吸附的功能微孔金属有机材料：实验研究和分子模型这个项目的目标是研究微孔金属有机材料的吸附特性，以评估开放金属位点在诱导选择性吸附行为分离中的有效性。这项平衡良好的研究结果将提供关于功能性mof中主客体相互作用的重要信息，这将有助于定义这些新系统的能力和局限性。该PI将由铜（II）离子和1,3,5-苯三羧酸基合成金属有机骨架。这种材料被称为Cu-BTC，具有暴露在孔隙空间中的配位不饱和铜原子。这些暴露的铜原子应该提供选择性的吸附位点，这将允许MOF和吸附物分子之间增加相互作用。本研究的目标吸附应用是CO2和甲烷的分离。实验工作和分子模型将用于研究Cu-BTC的纯和多组分吸附现象。主要目标是：(1)分析Cu-BTC中开放金属位点在提供选择性吸附性能方面的作用。(2)研究Cu-BTC对轻气体和水蒸气的多组分吸附，以评估mof在吸附分离中的实用性。将测量纯组分和多组分吸附平衡数据，以检验该MOF在分离二氧化碳和甲烷混合物中的实用性，这是工业相关应用（如二氧化碳排放控制和提高石油采收率）的重要分离。分子模型将用于揭示控制吸附机制，并确定一氧化碳、二氧化碳和甲烷等气体的首选吸附位点。这些知识对于指导新的mof的设计将是重要的。更广泛的影响：本研究将研究一种新型多孔材料，用于从CO和甲烷混合物中吸附分离CO2。这种分离对于通过开发具有高CO2容量的多孔材料来减少温室气体排放具有重要意义。研究这些分子的吸附也有助于设计用于高效氢净化的mof，这是燃料电池应用的重要分离。为了促进广泛的学生参与，PI计划参与堪萨斯州立大学的工程和科学项目（WESP）。特别是，将为WESP中的探索科学技术和工程计划（EXCITE）开发一个项目。PI的贡献将使EXCITE能够扩展他们目前在纳米领域的产品，为9年级和10年级的女孩提供夏季研讨会，并将支持在该计划中创建第二条轨道。参与研究活动的研究生和本科生将在多孔材料的开发和应用方面获得宝贵的经验，并将学习各种实验技术和计算方法。研究成果将在同行期刊上发表，并在国内和国际技术会议上发表。在适当情况下，预期这些活动的结果也将纳入PI的高级分离或运输现象等课程的教学活动。

PROPOSAL NUMBER: CBET- 0700489PROPOSAL TYPE: INVESTIGATOR INITIATEDPRINCIPAL INVESTIGATOR: KRISTA WALTONAFFILIATION: KANSAS STATE UNIVERSITYPROPOSAL TITLE: FUNCTIONAL MICROPROOUS METAL-ORGANIC MATERIALS FOR ADSORPTION APPLICATIONS: EXPERIMENTAL INVESTIGATIONS AND MOLECULAR MODELINGThe goal of this project is to investigate the adsorption properties of a microporous metal-organic material to assess the effectiveness of open metal sites in inducing selective adsorption behavior for separations. The results of this well-balanced investigation will provide important information on host-guest interactions in functional MOFs that will help define the capabilities and limitations of these novel systems. The PI will synthesize a metal-organic framework from copper(II) ions and 1,3,5-benzenetricarboxylate groups. This material, known as Cu-BTC, possesses coordinatively unsaturated copper atoms that are exposed into the pore space. These exposed copper atoms should provide selective adsorption sites that will allow for increased interactions between the MOF and adsorbate molecules. The target adsorption application of this study is the separation of CO2 and methane. Both experimental work and molecular modeling will be performed to examine pure- and multi-component adsorption phenomena in Cu-BTC. Primary objectives are: (1) Analyze the role of open metal sites in Cu-BTC in providing selective adsorption properties. (2) Examine multi-component adsorption of light gases and water vapor in Cu-BTC to assess the practicality of MOFs in adsorption separations. Pure-and multicomponent adsorption equilibrium data will be measured to examine the usefulness of this MOF in separating mixtures of CO2 and methane, which is an important separation for industrially relevant applications such as CO2 emissions control and enhanced oil recovery. Molecular modeling will be used to uncover governing adsorption mechanisms and identify preferred adsorption sites for gases such as carbon monoxide, carbon dioxide, and methane. This knowledge will be important for directing the design of new MOFs. BROADER IMPACTS: This research will examine a novel porous material for use in adsorption separation of CO2 from mixtures with CO and methane. This separation has important implications for reducing greenhouse gas emissions by working towards the development of porous materials with high CO2 capacities. Studying adsorption of these molecules can also lead to the design of MOFs for highly efficient hydrogen purification, which is an important separation for fuel-cell applications. To foster the inclusion of a broad spectrum of students, the PI plans to be involved in the Women in Engineering and Science Program (WESP) at Kansas State University. In particular, a project will bedeveloped for the EXploring sCIence Technology and Engineering program (EXCITE) within WESP. The contributions of the PI will allow EXCITE to expand their current offering in the nanoscale area for the summer workshop for 9th and 10th grade girls and will support the creation of a second track within the program. The graduate and undergraduate students involved in the proposed research activities will gain valuable experience in the development and application of porous materials and will learn a variety of experimental techniques and computational methods. Research findings will be reported through publication in peer- journals and presentations at national and international technical conferences. Whenever appropriate, results from these activities are also expected to be incorporated into the PI's teaching activities for courses such as advanced separations or transport phenomena.