Thousands of novel materials, such as metal-organic frameworks, have been proposed and synthesized by chemists specifically for capturing carbon dioxide. However, while these materials show promise in laboratory settings, their effectiveness in real-world scenarios remains uncertain. Consequently, few of these materials make it across the valley of death.
Now, a team from Heriot-Watt University has developed a pioneering platform named PrISMa (Process-Informed design of tailor-made Sorbent Materials). This platform uses advanced simulations and machine learning to identify the most cost-effective and sustainable material-capture process combinations before implementation.
The research related to PrISMa was published on July 17 in the journal Nature.
Professor Susana Garcia, who led the study and is the project coordinator for PrISMa, is also the Associate Director of Carbon Capture, Utilisation and Storage (CCUS) at the Research Centre for Carbon Solutions (RCCS) at Heriot-Watt University in Edinburgh, Scotland.
"Over the past decade, there has been a huge amount of effort devoted to identifying promising materials capable of capturing CO2," she explained. "Chemists have proposed thousands of novel porous materials, but we did not have the tools to quickly evaluate if any materials are promising for a carbon capture process. Evaluating such materials requires a lot of experimental data and detailed knowledge of the capture process. And a careful evaluation of the economics and life-cycle assessment of the process.
"We cannot expect chemists to have all that knowledge. Here is where PrISMa can make a huge difference. The PrISMa platform is a modelling tool that integrates different aspects of carbon capture, including materials, process design, economic analysis, and life cycle assessment. We use quantum chemistry, molecular simulation, and Machine Learning to predict, for new materials, all the data that is needed to design a process. Alternatively, we can use the experimental data from materials synthesized in a lab. The platform then evaluated their performance in over 60 different case studies from around the world."
Professor Garcia continues: "This innovative approach accelerates the discovery of top-performing materials for carbon capture, surpassing traditional trial-and-error methods. The platform can also inform the different stakeholders by providing engineers with options to identify economically and environmentally challenging factors in the design phase of optimal capture technologies, molecular design targets for chemists and environmental hotspots for materials, local integration benefits for CO2 producers, and the best locations for investors."
PrISMa is already delivering impressive results, having accurately simulated the implementation of carbon capture technologies in cement plants across various regions. The platform identified suitable materials for each location, cutting costs by half compared to previous technologies.
PrISMa also includes an interactive tool that allows users to explore the potential of over 1,200 materials for carbon capture applications.
"Identifying more top-performing carbon capture materials increases the likelihood of advancing some of them to the next Technological Readiness Level," continued Professor Garcia.
Fergus Mcilwaine, a PhD student leading the Machine Learning activities in Professor Garcia's team, added: "Screening such a large number of materials requires huge amounts of computational time. We developed a Machine Learning model that significantly accelerates this process, allowing us to discover cost-effective materials from enormous chemical design spaces."
PrISMa has been developed by Heriot-Watt University in collaboration with scientists from the Swiss Federal Institute of Technology Lausanne (EPFL) and ETH Zurich, Lawrence Berkeley National Laboratory and the University of California Berkeley in the US, and the Institut des Materiaux Poreux de Paris in France. The project received funding from the ACT Programme, the Grantham Foundation for the Protection of the Environment, and the Industrial Decarbonisation Research and Innovation Centre (IDRIC).
Professor Garcia concluded: "This study highlights the need to follow a holistic approach when evaluating technologies to achieve our net-zero targets. The platform speeds up materials discovery for carbon capture applications and focuses Research and Development efforts towards achievable performance targets at scale.
"The tool can help tremendously our current industrial decarbonisation efforts. It can play a key role in informing investment strategies and policy decisions on more sustainable and cost-effective carbon-capture solutions."
Research Report:A holistic platform for accelerating sorbent-based carbon capture
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