Computational catalytic modelling for the conversion of CO2 to higher-value synthetic fuels

航运排放了大量有毒或有害的废气，其中含有化合物，如二氧化碳、氮氧化物、硫氧化物、颗粒物、挥发性有机化合物(VOC)和柴油发动机的碳残留物。虽然道路交通和其他陆上来源的排放量一直在减少或保持稳定，但航运的排放量几十年来一直在稳步增加。国际海事组织(IMO)最近发布的一份温室气体战略报告设定了一个雄心勃勃的目标，即到2050年将目前的二氧化碳排放量减少50%。因此，我们正在进入一个关键的过渡阶段，替代燃料将发挥更突出的作用。然而，这必须立即开始，因为远洋轮船有很长的经济寿命，所以我们需要寻找潜在的丰富的原料，与当前的转换过程合作，使其更有效和更可持续。将二氧化碳升级为更高价值的醇或合成燃料生产是一个可行的选择。在碳捕获物种和氢活化纳米颗粒相结合的系统中，利用二氧化碳作为原料进行反应，将二氧化碳直接转化为更高价值的醇或合成燃料是一个具有巨大潜力的不断发展的研究领域。这一多学科项目将涉及实验化学调查和开发催化模拟方法的组合，该方法可以捕捉一系列操作条件下的二氧化碳转化过程，典型的海洋排放浓度，以产生高价值的合成燃料。从这个项目中获得的洞察力将为优化从生物质来源获得二氧化碳燃料以进一步减少二氧化碳排放提供更广阔的空间。

Shipping contributes substantial emissions of toxic or harmful exhaust gas containing compounds, such as CO2, NOx, SOx, particulates, volatile organic compounds (VOCs) and carbon residues from diesel engines. Whilst emissions from road traffic and other land-based sources has been either decreasing or holding steady, emissions from shipping have been increasing steadily for decades. A recent Greenhouse Gas Strategy report by the International Maritime Organization (IMO) set an ambitious target of reducing 50% reduction of the current CO2 by 2050. We are therefore entering a crucial transition whereby alternative fuels will play a more prominent role. However, this must begin immediately as ocean vessels have a long economic life so we need to look towards potential abundant feedstocks work with the current conversion processes to make them more effective and sustainable. Upgrading CO2 into higher-value alcohols or synthetic fuel production is a viable option. Reactions utilising CO2 as a feedstock within a system combining carbon-capturing species with hydrogen-activating nanoparticles for the direct conversion of CO2 to higher-value alcohols or synthetic fuels is an evolving field of research that holds great potential.This multidisciplinary project will involve a combination of experimental chemical investigations as well as the development of a catalytic modelling approaches which can capture the CO2 conversion process for a range of operating conditions, typical to the marine emission concentrations, to yield high-value synthetic fuels. The insight gained from this project will afford wider scope for optimisation the derivation of CO2-based fuels from biomass sources to further reduce CO2 emissions.