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

提案编号：CBET-0700489提案类型：提案发起人主要提案人：Krista Walton附属机构：堪萨斯州立大学提案标题：吸附应用的功能性微孔金属有机材料：本项目的目的是研究微孔金属有机材料的吸附性能，以评估开放金属位点在诱导分离的选择性吸附行为中的有效性。这种平衡良好的调查结果将提供重要的信息，在功能的MOF，这将有助于定义这些新系统的能力和局限性的主客体相互作用。PI将从铜（II）离子和1，3，5-苯三甲酸酯基团合成金属有机框架。这种材料被称为Cu-BTC，具有暴露在孔隙中的配位不饱和铜原子。这些暴露的铜原子应提供选择性吸附位点，这将允许增加MOF和吸附物分子之间的相互作用。本研究的目标吸附应用是CO2和甲烷的分离。实验工作和分子模拟将进行研究纯和多组分吸附现象Cu-BTC。主要目的是：（1）分析Cu-BTC中开放金属位点在提供选择性吸附性能中的作用。(2)检查Cu-BTC中轻质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。纯的和多组分的吸附平衡数据将被测量，以检查这种MOF在分离CO2和甲烷的混合物，这是一个重要的分离工业相关的应用，如CO2排放控制和提高石油采收率的有用性。分子模拟将用于揭示管理吸附机制，并确定首选的吸附网站的气体，如一氧化碳，二氧化碳和甲烷。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：这项研究将研究一种新型的多孔材料，用于从CO和甲烷的混合物中吸附分离CO2。这种分离对于通过致力于开发具有高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可以设计用于高效氢气纯化的MOFs，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妇女参与工程和科学方案。特别是，将在WESP内为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能够为9年级和10年级女生的夏季研讨会扩展其目前在纳米级领域的产品，并将支持在该计划中创建第二个轨道。参与拟议研究活动的研究生和本科生将获得多孔材料开发和应用方面的宝贵经验，并将学习各种实验技术和计算方法。研究结果将通过在同行期刊上发表和在国家和国际技术会议上发表报告。 在适当的情况下，这些活动的结果也将被纳入PI的教学活动，如先进的分离或运输现象的课程。

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.