2024/10/17 by Megan C. Davis, Davis, Megan C., Wilton J. M. Kort-Kamp +7
Engineering · Environmental Science · #Air Quality Monitoring and Forecasting #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Gas Sensing Nanomaterials and Sensors #Materials Science (cond-mat.mtrl-sci) #Membrane Separation and Gas Transport
paper · pdf · doi:10.48550/arxiv.2410.13982
openalex publication_date 2024/10/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Direct air capture (DAC) of carbon dioxide is a critical technology for mitigating climate change, but current materials face limitations in efficiency and scalability. We discover novel DAC materials using a combined machine learning (ML) and high-throughput atomistic modeling approach. Our ML model accurately predicts high-quality, density functional theory-computed CO2 binding enthalpies for a wide range of nitrogen-bearing moieties. Leveraging this model, we rapidly screen over 1.6 million binding sites from a comprehensive database of theoretically feasible molecules to identify materials with superior CO2 binding properties. Additionally, we assess the synthesizability and experimental feasibility of these structures using established ML metrics, discovering nearly 2,500 novel materials suitable for integration into DAC devices. Altogether, our high-fidelity database and ML framework represent a significant advancement in the rational development of scalable, cost-effective carbon dioxide capture technologies, offering a promising pathway to meet key targets in the global initiative to combat climate change.