Scientists Cross Death Valley to Capture Carbon

One of the major obstacles to implementing net-zero emissions technologies in the fight against climate change is bridging the gap between basic research and its real-world application.

This gap, sometimes called the “valley of death,” is common in the field of carbon capture, where new materials are used to extract carbon dioxide from the flue gases produced by industrial processes. This prevents carbon from entering the atmosphere, helping to mitigate the effects of climate change.

Chemists have proposed and synthesized thousands of new materials, such as metal-organic frameworks, with the express goal of capturing as much carbon dioxide as possible. But while the results may seem promising in the lab, it’s hard to know how effective these materials will be in real-world scenarios. As a result, the chances are slim that any of them will ever make it through the valley of death.

Now, a team of scientists from Heriot-Watt University are behind a pioneering platform called PrISMa (Process-Informed design of tail-made Sorbent Materials) that uses advanced simulations and machine learning to find the most cost-effective and sustainable combinations of material capture processes before implementation.

The platform and associated research were published today (July 17) in the internationally renowned journal, Nature.

Professor Susana Garcia led the study and is the PrISMa project coordinator. She is also Deputy Director of Carbon Capture, Utilization and Storage (CCUS) at the Research Centre for Carbon Solutions (RCCS) at Heriot-Watt University in Edinburgh, Scotland.

She explains: “Over the last decade, enormous efforts have been devoted to identifying promising materials capable of capturing CO₂.

“Chemists have proposed thousands of new porous materials, but we haven’t had the tools to quickly assess whether any of them are promising for a carbon capture process. Evaluating such materials requires extensive experimental data and detailed knowledge of the capture process. And careful assessment of the economics and life cycle analysis of the process.”

“We can’t expect chemists to have all this knowledge. This 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 analysis. We use quantum chemistry, molecular simulation and machine learning to predict, for new materials, all the data needed to design a process. We can also use experimental data from materials synthesised in the lab. The platform has then evaluated their performance in over 60 different case studies around the world.”

Professor Garcia continues: “This innovative approach accelerates the discovery of high-performance materials for carbon capture, surpassing traditional trial-and-error methods. The platform can also inform stakeholders by providing engineers with options to identify challenging economic and environmental factors in the design phase of optimal capture technologies, molecular design targets for chemists and environmental hotspots for materials, the benefits of local integration for CO₂ “Producers and the best locations for investors.”

PrISMa has already produced impressive results, with the platform having been used to accurately simulate the implementation of carbon capture technologies in cement plants located in different regions of the world. It found materials suitable for each site, reducing costs by half compared to previous technologies.

PrISMa also offers an interactive tool that allows users to explore the potential of more than 1,200 materials for carbon capture applications.

“Identifying more efficient carbon capture materials increases the likelihood of advancing some of them to the next level of technological readiness,” Professor Garcia continues.

Fergus Mcilwaine, PhD student and machine learning lead in Professor Garcia’s team, added: “Screening such a large number of materials requires a huge amount of computational time. We have developed a machine learning model that dramatically speeds up this process, allowing us to discover cost-effective materials from huge chemical design spaces.”

PrISMa was led by Heriot-Watt University in partnership with scientists from the École polytechnique fédérale de Lausanne (EPFL) and ETH Zurich, Lawrence Berkeley National Laboratory and the University of California, Berkeley in the United States, and the Institut des Matériaux Poreux de Paris in France. The project received funding from the ACT Programme, the Grantham Foundation for Environmental Protection and the Industrial Decarbonization Research and Innovation Center (IDRIC)).

Professor Garcia concludes: “This study highlights the need to take a holistic approach when evaluating technologies to achieve our net-zero emissions goals. The platform accelerates materials discovery for carbon capture applications and focuses research and development efforts on performance targets that can be achieved at scale.”

“This tool can significantly contribute to our current industrial decarbonization efforts. It can play a key role in developing investment strategies and policy decisions on more sustainable and cost-effective carbon capture solutions.”