Novel Functionalized Sorbents for CO2 Capture: From Molecular Modelling to Dynamic Breakthrough Studies

到2050年，大气中的二氧化碳含量预计将超过450ppm，导致与气候模式变化相关的全球变暖加速。这些变化导致干旱、森林火灾、更频繁和更严重的飓风。与预计的“一切照旧”情景相比，预计到2030年，加拿大的排放量将减少1.3亿吨。这大约是实现加拿大2030年排放目标所需减排量的一半。将需要采取额外措施来缩小剩余的差距。在最近的一份报告中，国际能源署发现，到2050年，碳捕获与封存（CCS）可以使全球二氧化碳排放量减少19%，如果没有CCS，应对气候变化的成本可能会增加70%以上。拟议的研究计划旨在帮助寻找第三代碳捕获技术。本研究的目的是合成、表征和模拟新的有前途的溶剂、功能化吸附剂及其混合物。研究计划分为两个主要主题：溶剂和吸附剂的发展。这些主题又分为六个目标：(a)将合成新的胺基深共晶溶剂（DESs）。(b)将筛选含水二胺/离子液体或分散剂的混合物，看其吸收二氧化碳的能力是否最高。(c)最好的il将用于浸渍固体吸附剂，如金属有机框架和介孔材料。这些产品将被测试其二氧化碳容量和对氮的选择性。(d)我们还打算使用新的DESs来使吸附剂功能化。(e)根据我们处理胺的长期经验，我们将选择最好的胺来浸渍最好的吸附剂。(f)计算模型将用于他的研究，通过研究二氧化碳与溶剂之间以及与浸渍吸附剂之间的分子间相互作用来帮助理解吸收或吸附的机制。筛选结果将用于靶向合成待合成的虚拟吸附剂。从长期来看，使用两种不同的溶剂来浸渍吸附剂也是有意义的。将多壁碳纳米管（MWCNT）添加到最佳介孔吸附剂中，以优化其在潮湿环境下捕获二氧化碳的能力。然后用溶剂浸渍复合吸附剂。最后，除二氧化碳外，还将研究烟道流中发现的其他气体，如N2O、SO2和O2，以模拟真实植物中的实际环境。***本研究的最终目标是用第三代功能化吸附剂取代第二代碳捕集技术（胺基），该吸附剂具有更高的容量，更好的稳定性，更低的再生热和更低的成本，而不是目前由壳牌Cansolv和三菱重工（MHI-KS）商业化的商用胺溶剂

CO2 levels in the atmosphere are expected to rise beyond 450 ppm by 2050 leading to the acceleration of global warming associated with changes in climate patterns. These changes induce droughts, forest fires, more frequent and more severe hurricanes. Canada is projected to reduce its emissions by 130 megatonnes in 2030 when compared to the projected business-as-usual scenario. This is about half the emissions reductions needed to meet Canada's 2030 emissions target. Additional measures will be required to close the remaining gap. In a recent report, the International Energy Agency found that Carbon Capture and Sequestration (CCS) could contribute to a 19% reduction in global CO2 emissions by 2050, and that fighting climate change could cost over 70% more without CCS. ***The proposed research program intends to help find third-generation technology for Carbon Capture. The aim of this research is synthesize, characterise and model new promising solvents, functionalized sorbents, and their mixtures. The research program is divided into two main themes: Solvent and Sorbent Developments. These themes are subdivided into six objectives: (a) New amine-based Deep Eutectic Solvents (DESs) will be synthesized. (b) Mixtures of aqueous diamines/ionic liquids (ILs) or DESs will be screened for the highest capacity for CO2 absorption. (c) The best ILs will be used to impregnate solid sorbents such as Metal Organic Frameworks and mesoporous materials. The products will be tested for their CO2 capacity and selectivity over nitrogen. (d) It is also our intention to use new DESs to functionalize sorbents. (e) Based on our long experience dealing with amines, we will select the best amines to impregnate the best sorbents. (f) Computational modeling will be used in his research to help understand the mechanism of absorption or adsorption by studying the intermolecular interactions between CO2 and the solvents but also with the impregnated sorbents. Screening results will be used to target the synthesis of virtual sorbents to be synthesized. For the long-term, it will be also be of interest to use two different solvents to impregnate a sorbent. Multi-Walled Carbon Nanotubes(MWCNT) will be added to the best mesoporous sorbents to optimize their capacity for CO2 capture in a humid environment. The composite sorbent will then be impregnated with a solvent. Finally, in addition to CO2, other gases found in flue streams such as N2O, SO2 and O2 will be studied to mimic the actual environment found in real plants. ***The ultimate goal of this research is to replace second-generation carbon capture technologies (amine based) by third-generation functionalized sorbents with higher capacity, better stability, lower heat of regeneration and lower costs than commercially available amine solvents presently commercialised by Shell Cansolv and Mitsubishi Heavy Industries (MHI-KS).**