Rational synthesis

该项目属于EPSRC氢和替代能源矢量研究领域。哈伯-博世工艺在全球范围内用于从氢气和大气氮中生产氨，主要用于化肥。氨生产对我们的农业系统是如此重要，以至于全球约1.8%的能源生产流向了哈伯-博世工艺。目前形式的Haber-Bosch工艺需要非常高的温度和压力(大约450摄氏度和200倍大气压)才能有效运行，这在一定程度上解释了为什么它消耗了我们这么多的能源输出。高温被用来确保过程的速度很快。高压被用来确保氨产率高，因为这是一个平衡过程。降低Haber-Bosch工艺运行所需的温度和压力不仅意味着能源使用的大幅减少，而且增加了这一工艺仅由太阳能等可再生能源提供动力的可行性。氨作为一种具有各种用途的替代燃料正在进行广泛的研究，甚至被Reaction Engine Ltd.和STFC(科学和技术设施委员会)研究用于喷气发动机。像氨这样的碳中性燃料的前景是朝着解决气候危机迈出的令人兴奋的一步，而减少哈伯-博世工艺的能源需求是实现氨潜力的关键部分。实现这一点的一种方法是使用吸附剂来改变反应混合物的平衡。通过吸收材料从混合物中去除氨可以促进更多的氮气和氢气反应生成氨。当然，吸收氨的同时必须在不那么苛刻的条件下解吸氨，这样氨才能以其有用的、纯净的形式存在。因此，必须在氨气和吸附剂之间的相互作用强度之间找到一个平衡点，这样氨气才不会卡在吸附剂中，或者很难从吸附剂中去除。含有层状材料的氨因其超导性质而被广泛研究。由于这些材料的层状性质，预计这些材料对氨的吸附速度很快。然而，对氨在许多这些层状结构中的作用的了解仍然有限。这个项目的目的是为了更好地了解含氨材料的结构和电子性质。一旦实现，这一知识可用于开发除已研究的氯化镁(MgCl2)和氯化钙(CaCl2)之外的吸附剂。本项目旨在研究包含吸收和非吸收成分的层状材料和混合物。因此，合成的混合物应该可以根据其组成进行调整，这是一个非常有用的特性，可以优化应用中的氨吸收性能。希望找到一种由现成材料组成的有效氨吸附剂，可以在简单的压力变化下释放其氨。

This project falls within the EPSRC Hydrogen and Alternative Energy Vectors Research Area.The Haber-Bosch process is used globally to produce ammonia from hydrogen and atmospheric nitrogen, mainly for use in fertilisers. Ammonia production is so important for our agricultural system that around 1.8percent of global energy production goes towards the Haber-Bosch process. The Haber-Bosch process in its current form requires very high temperatures and pressures (approximately 450C and 200 times atmospheric pressure) to operate effectively, partially explaining why it consumes so much of our energy output. High temperatures are used to ensure the rate of the process is fast. High pressures are used to ensure the yield of ammonia is high, as this is an equilibrium process. Reducing the required temperature and pressure of operation of the Haber-Bosch process would not only represent a great reduction in energy use, but also increase the feasibility that this process could be powered by renewable energy sources, such as solar power, alone. Ammonia is being widely researched as an alternative fuel with various applications, even examined for use in jet engines by Reaction Engines Ltd. and STFC (Science and Technology Facilities Council). The prospect of a carbon neutral fuel such as ammonia is an exciting step towards solving the climate crisis and reducing the energy requirements of the Haber-Bosch process is a key part of realising ammonia's potential.A method of achieving this is the use of sorbents to shift the equilibrium of the reaction mixture. The removal of ammonia from the mixture by an absorption material promotes more reaction of nitrogen and hydrogen to form ammonia. Of course, absorbing the ammonia must be accompanied by desorbing the ammonia under less harsh conditions, so the ammonia can be in its useful, pure form. A balance of the strength of the interaction between the ammonia and the sorbent must therefore be found so the ammonia does not become 'stuck' in, or difficult to remove from, the sorbent.Ammonia containing layered materials have been widely studied for the property of superconductivity. Due to the layered nature of these materials, it would be expected that ammonia sorption is fast in these materials. However, the understanding of the role of ammonia within many of these layered structures remains limited. The aims of this project are to gain a greater understanding of the structural and electronic properties of ammonia containing materials. Once achieved, this knowledge can be used to develop sorbents beyond the magnesium chloride (MgCl2) and calcium chloride (CaCl2) already studied. This project intends to study layered materials and mixtures which involving absorbing and non-absorbing components. As such, the resulting mixture should be tuneable based on its composition, a very useful characteristic for optimising the ammonia absorption properties for the application.It is hoped that an effective ammonia sorbent, composed of readily available materials, that can release its ammonia under a simple pressure change will be found.