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

用于吸附应用的功能性微孔金属有机材料：实验研究和分子建模

• 批准号: 0700489
• 负责人: Krista Walton
• 金额: $ 26.03万
• 依托单位: Kansas State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-06-01 至 2010-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0700489&HistoricalAwards=false
• 关键词: Functional; Microporous; Metal; Organic; Materials

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.

建议编号：CBET-0700489 PROPOSAL类型：调查员发起PRINPIPAL调查员：Krista WALTONAFILIATION：堪萨斯州UNIVERSITYPROPOSAL标题：用于吸附应用的功能性微孔金属-有机材料：实验研究和分子建模本项目的目标是研究微孔金属-有机材料的吸附性能，以评估开放金属位置在诱导选择性吸附行为用于分离方面的有效性。这一平衡的调查结果将提供有关功能性MOF中主-客相互作用的重要信息，有助于确定这些新系统的能力和局限性。该PI将由铜(II)离子和1，3，5-苯三羧酸根合成金属-有机骨架。这种材料被称为Cu-BTC，它拥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置，以增加MOF和被吸附分子之间的相互作用。本研究的目标吸附应用是二氧化碳和甲烷的分离。实验工作和分子模拟将被用来研究纯和多组分在铜BTC中的吸附现象。主要目标是：(1)分析铜BTC中开放金属中心在提供选择性吸附性能方面的作用。(2)考察轻质气体和水蒸气在CuBTC中的多组分吸附，以评价MOF在吸附分离中的实用性。将测量纯和多组分的吸附平衡数据，以检验这种MOF在分离二氧化碳和甲烷混合物方面的有效性，这是一种重要的分离，用于工业相关应用，如控制二氧化碳排放和提高石油采收率。分子模拟将用于揭示主导吸附机制，并确定一氧化碳、二氧化碳和甲烷等气体的首选吸附位置。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，用于从含有CO和甲烷的混合物中吸附分离二氧化碳。这种分离对于通过努力开发具有高二氧化碳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还可以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的参与，PI计划参与堪萨斯州立大学的女性工程和科学项目(WESP)。特别是，将为WESP内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能够扩大他们目前在纳米领域为9年级和10年级女孩举办的暑期讲习班提供的服务，并将支持在该计划内创建第二个轨道。参与拟议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。研究成果将通过在同行期刊上发表以及在国内和国际技术会议上发表演讲来报告。在适当的时候，这些活动的结果预计也将被纳入国际和平协会的高级分离或运输现象等课程的教学活动中。