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

通过哈伯-博施工艺进行的氨合成是一种非常重要的大规模反应，因为它形成了合成肥料生产的基础，所产生的约85%的氨用于饲料作物。据估计，通过哈伯-博世工艺生产的肥料维持了目前全球40%的人口。随着人口增长，对粮食的需求沿着增加，这种反应变得越来越重要。如目前所操作的，其涉及在高反应压力和温度下操作的大规模化工厂，所述化工厂采用由化石燃料源产生的氢进料管，Haber Bosch工艺消耗1-2%的人造能量，并且其还导致约1.6%的人造CO2释放到大气中。这项研究的目的是发现和开发新的催化剂，这些催化剂可以在局部规模的较小反应器中运行，以便在接近使用点的地方制备肥料。这将减少该过程的CO2足迹，因为可以使用基于非化石燃料并且来自可再生能源如风力的原料，并且还可以消除长距离运输肥料的要求。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能够在比目前使用的压力更低的压力下工作的更多活性催化剂。在这项工作中，我们使用计算机建模和实验相结合的方法来开发这种新的催化剂。这一领域的成功将带来新的本地化可持续氨生产能力，这也将对使用氨作为燃料以取代目前使用的汽油和柴油等产生CO2的化石燃料的日益增长的兴趣产生影响。

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.