SusChem: High-throughput Computational Discovery of New Nanoporous Materials for Energy Storage

摘要新型纳米多孔材料的开发对于解决许多与能源和可持续性相关的问题至关重要。新的催化剂、新的气体储存介质和新的分离吸附剂都是迫切需要的。在交通运输领域，主要汽车制造商正在大力开发氢动力燃料电池，作为燃烧化石燃料的内燃机的长期替代品。氢动力汽车最大的障碍之一是在重量、体积和安全性的限制下，在车上储存足够的氢。解决这个存储问题需要开发新的存储材料。这个项目的目标是。开发一种高通量计算筛选方法，用于各种应用的纳米多孔材料的开发，以气体储存为例。说明这种计算方法，当与实验紧密结合使用时，如何能极大地加速发现新的有用材料。发现可以为移动应用储存氢的新型吸附剂。该项目将重点关注金属有机框架（MOFs）。这些纳米多孔材料是由金属节点和有机连接剂以积木的方式合成的。MOF合成的构建块方法开辟了合成几乎无限数量材料的可能性。这显然创造了令人兴奋的可能性，但它也带来了以下挑战：如何在数百万种可能性中识别出最有希望的结构，用于特定的应用程序？在这个项目中，我们将在计算机上生成数百万个mof，并测试它们在储气应用中的性能。这些计算方法可以以直接的方式扩展到其他应用，并且发现的材料可以在各种其他应用中找到用途，包括催化和气体混合物的分离。一个相关的问题是如何从由此产生的海量信息中提取洞察力和理解力。在其他领域开发的强大的数据挖掘策略将被用于这项任务并进行测试。从长远来看，风能或太阳能等清洁能源产生的氢可能在各种情况下作为绿色能源载体发挥重要作用。如果氢能用于运输，将导致美国石油进口的减少，并对经济、环境、国家能源安全和可持续性产生重大影响。然而，氢储存被广泛认为是阻碍氢动力汽车发展的最大难题。除了储气之外，在这项工作中开发的材料-特别是那些具有高度配位不饱和金属位点的材料-可能在分离和催化等应用中具有价值。该计算方法也可应用于其他问题。此外，在这个项目中发现的数百万个假想mof的可搜索数据库将被公开，以便其他研究人员可以搜索和分析它，以发现其他问题的材料。研究生、本科生和高中教师将在一个高度跨学科的研究环境中接受教育。基于网络的教育和推广活动（与高中教师一起开发）将覆盖更广泛的受众。氢动力汽车可能是迈向更可持续交通的重大进步。由太阳能、风能或其他绿色能源产生的氢是一种有吸引力的燃料，因为它燃烧时唯一的副产品是水。各大汽车制造商都在大力开发氢动力燃料电池，作为燃烧化石燃料的内燃机的长期替代品。因为氢是一种气体，氢动力汽车最大的障碍之一是在重量、体积和安全性的限制下，在车上储存足够的氢。解决这个存储问题需要开发新的存储材料。这个项目的目标是。开发一种高通量计算筛选方法，用于开发各种应用的纳米多孔材料，以储氢为例。说明这种计算方法，当与实验紧密结合使用时，如何能极大地加速发现新的有用材料。发现新的多孔材料，可以储存氢用于移动应用。该项目将专注于一种被称为金属有机框架（mof）的新型材料。这些材料具有令人难以置信的高内表面积，有望用于储气。该项目将开发和使用先进的计算方法来发现用于储氢的新型mof。本文的计算方法也可应用于今后的其他问题。此外，在这个项目中发现的数百万个假想mof的可搜索数据库将被公开，以便其他研究人员可以搜索和分析它，以发现其他问题的材料。研究生、本科生和高中教师将在一个高度跨学科的研究环境中接受教育。基于网络的教育和外联活动将覆盖更广泛的受众。

Technical AbstractThe development of new nanoporous materials is critical for many problems related to energy and sustainability. New catalysts, new gas storage media, and new sorbents for separations are all urgently sought. In the transportation sector, there is a significant effort by the major automakers to develop hydrogen-powered fuel cells as a long-term alternative to internal combustion engines, which burn fossil fuels. One of the biggest hurdles for hydrogen-powered vehicles is the challenge of storing enough hydrogen on the vehicle within the constraints of weight, volume, and safety. The solution to this storage problem will require the development of new storage materials.The objectives of this project are to1. Develop a high-throughput computational screening approach for the development of nanoporous materials for various applications, using gas storage as a particular example.2. Demonstrate how this computational approach, when used in close interaction with experiment, can vastly accelerate the discovery of new and useful materials.3. Discover new sorbents that can store hydrogen for mobile applications.The project will focus on metal-organic frameworks (MOFs). These nanoporous materials are synthesized in a building-block approach from metal nodes and organic linkers. The building-block approach to MOF synthesis opens up the possibility to synthesize an almost unlimited number of materials. This clearly creates exciting possibilities, but it also creates the following challenge: how does one identify the most promising structures, among the millions of possibilities, for a particular application? In this project, we will generate millions of MOFs on the computer and test their properties for gas storage applications. These computational methods can be extended in a straightforward manner to other applications, and the materials discovered may find uses in a variety of other applications, including catalysis and separation of gas mixtures. A related problem is how to extract insight and understanding from the resulting deluge of information. Powerful data mining strategies, developed in other fields, will be harnessed and tested for this task.In the long term, hydrogen produced from clean energy sources such as wind or solar may play an important role as a green energy carrier in a variety of scenarios. If hydrogen can be used for transportation, it would lead to a reduction in U.S. petroleum imports and have a significant impact on the economy, the environment, national energy security, and sustainability. However, hydrogen storage is widely regarded as the most difficult problem preventing the development of hydrogen-powered vehicles. Beyond gas storage, the materials developed in this work - particularly those with highly coordinatively unsaturated metal sites - may be valuable in applications such as separations and catalysis. The computational methods can also be applied to other problems. In addition, a searchable database of millions of hypothetical MOFs discovered in this project will be made publicly available, so that other researchers may search and analyze it to discover materials for other problems. Graduate students, undergraduates, and high school teachers will be educated in a highly interdisciplinary research environment. Web-based education and outreach activities (developed with the high school teachers) will reach a wider audience.Non-Technical SummaryHydrogen-powered vehicles could be a significant advance toward more sustainable transportation. Hydrogen produced by solar, wind, or other green energy sources is an attractive fuel because its only by-product when burned is water. There is a significant effort by the major automakers to develop hydrogen-powered fuel cells as a long-term alternative to internal combustion engines, which burn fossil fuels. Because hydrogen is a gas, one of the biggest hurdles for hydrogen-powered vehicles is the challenge of storing enough hydrogen on the vehicle within the constraints of weight, volume, and safety. The solution to this storage problem will require the development of new storage materials. The objectives of this project are to1. Develop a high-throughput computational screening approach for the development of nanoporous materials for various applications, using hydrogen storage as a particular example.2. Demonstrate how this computational approach, when used in close interaction with experiment, can vastly accelerate the discovery of new and useful materials.3. Discover new porous materials that can store hydrogen for mobile applications.The project will focus on a new class of materials known as metal-organic frameworks (MOFs). These materials have incredibly high internal surface area and are promising for gas storage. The project will develop and use advanced computational methods to discover new MOFs for hydrogen storage. The computational methods can also be applied to other problems in the future. In addition, a searchable database of millions of hypothetical MOFs discovered in this project will be made publicly available, so that other researchers may search and analyze it to discover materials for other problems. Graduate students, undergraduates, and high school teachers will be educated in a highly interdisciplinary research environment. Web-based education and outreach activities will reach a wider audience.