TotalEnergies, a broad energy company, has initiated an ambitious program to develop chemical processes to concentrate CO2 from flue gas and other gas streams to mitigate greenhouse gas emissions at an industrial scale. The focus of this work is on adsorptive CO2 capture from dilute CO2 sources. The broad aim is to predict thermodynamic information to select high performing novel adsorbents, e.g. metal-organic frameworks (MOFs) and to develop suitable processes that employ these materials to concentrate CO2 from low concentration sources, with a focus on Post-Combustion CO2 capture for natural gas combined cycle flue gas (NGCC) and direct air capture (DAC). This work highlights a unique workflow and partnership bringing together industry, academia, and U.S. Department of Energy to leverage high-performance computing with ab initio simulation and machine learning to find these novel materials from a seemingly unlimited design space.
Authors: Donny Cooper (TotalEnergies), Jake Burner (University of Ottawa) and Santanu Chaudhuri (Argonne National Laboratory)
