Rational synthesis

该项目福尔斯属于EPSRC氢和替代能源载体研究领域。哈伯-博世工艺在全球范围内用于从氢和大气氮中生产氨，主要用于化肥。氨生产对我们的农业系统非常重要，全球约1.8%的能源生产用于哈伯-博世工艺。目前形式的哈伯-博世工艺需要非常高的温度和压力（约450 ℃和200倍大气压）才能有效运行，这部分解释了为什么它消耗了我们如此多的能源输出。使用高温来确保该过程的速度快。高压用于确保氨的产率高，因为这是一个平衡过程。降低哈伯-博施法操作所需的温度和压力不仅代表能量使用的大幅减少，而且还增加了该方法可以单独由可再生能源如太阳能提供动力的可行性。氨作为一种具有各种应用的替代燃料正在被广泛研究，甚至被反应发动机有限公司和STFC（科学和技术设施理事会）审查用于喷气发动机。氨等碳中性燃料的前景是解决气候危机的令人兴奋的一步，而降低哈伯-博世工艺的能源需求是实现氨潜力的关键部分。实现这一目标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促进氮和氢的更多反应以形成氨。当然，吸收氨必须伴随着在不太苛刻的条件下解吸氨，因此氨可以是有用的纯形式。因此，必须找到氨和吸附剂之间相互作用强度的平衡，使氨不会“卡”在吸附剂中，或难以从吸附剂中除去。含氨层状材料的超导性能已被广泛研究。由于这些材料的分层性质，预计氨在这些材料中的吸附很快。然而，对氨在许多这些层状结构中的作用的理解仍然有限。该项目的目的是更好地了解含氨材料的结构和电子特性。一旦实现，这些知识可以用于开发超越氯化镁（MgCl 2）和氯化钙（CaCl 2）已经研究的吸附剂。本计画主要研究吸收性与非吸收性之层状材料与混合物。因此，所得到的混合物应该基于其组成是可调节的，这是优化氨吸收性能的一个非常有用的特性。人们希望找到一种有效的氨吸附剂，由容易获得的材料组成，可以在简单的压力变化下释放氨。

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.