Next generation ammonia synthesis: a highly integrated computational modelling and experimental approach

哈伯法合成氨是一个重要的大型反应，因为它构成了合成肥料生产的基础，大约85%的氨被用来喂养农作物。据估计，通过Haber Bosch工艺生产的化肥养活了目前全球人口的40%。随着对粮食的需求随着人口的增长而增加，这种反应变得越来越重要。根据目前的操作，使用化石燃料来源产生的氢气原料的大型化工厂在高压和高温下运行，Haber Bosch工艺消耗了1-2%的人造能源，它还导致约1.6%的人造二氧化碳排放到大气中。这项研究的目的是发现和开发新的催化剂，这种催化剂可以在较小的反应堆中进行局部规模的操作，以便可以在接近使用点的地方制备化肥。这将减少这一过程的二氧化碳足迹，因为可以使用非化石燃料的原料，这些原料来自可再生能源，如风力发电，而且它还将消除长途运输化肥的要求。开发这种可以快速启动和关闭的较小的本地化氨生产装置，将需要更多能够在比目前使用的压力更低的压力下工作的活性催化剂。在这项工作中，我们使用计算机模拟和实验相结合的方法来开发这种新型催化剂。这一领域的成功将带来新的本地化可持续氨生产能力，也将影响人们对使用氨作为燃料以取代目前使用的汽油和柴油等产生二氧化碳的化石燃料的日益增长的兴趣。

Ammonia synthesis by the Haber Bosch Process is a large scale reaction of major importance since it forms the basis of synthetic fertiliser production, with ca 85% of the ammonia produced being used to feed crops. It has been estimated that the fertiliser produced via the Haber Bosch Process sustains 40% of the current global population. This reaction is becoming more and more important as demand for food increases along with population growth. As operated currently, which involves large scale chemical plants operating at high reaction pressures and temperatures employing hydrogen feedtsocks generated from fossil fuel sources, the Haber Bosch Process is responsible for the consumption of 1-2% of manmade energy and it also results in about 1.6% of the manmade CO2 released to the atmosphere. The aim of this research is to discover and develop new catalysts which can operate in smaller reactors on a local scale such that fertilisers can be prepared close to their point of use. This will cut down on the CO2 footprint of the process since it would be possible to use feedstocks which are non-fossil fuel based and are derived from renewable energy souces such as wind power and also it would negate the requirement for transportation of fertiliser over long distances. The development of such smaller localised ammonia production units, which could be started up and shut down quickly, would require more active catalysts able to work at lower pressures than those currently employed. In this work we are using a combination of computer modelling and experiments to develop such new catalysts. The new localised sustainable ammonia production capabailities which would result from success in this area would also have impact on the growing interest in using ammonia as a fuel to replace the CO2 producing fossil fuels such as petrol and diesel currently employed.