JOURNAL: A robust framework for generating adsorption isotherms to screen materials for carbon capture
Summary
Authors:
Elias Moubarak
Seyed Mohamad Moosavi
Charithea Charalambous
Susana Garcia
Berend Smit
École Polytechnique Fédérale de Lausanne (EPFL)
Heriot-Watt University
A robust framework for generating adsorption isotherms to screen materials for carbon capture
American Chemical Society
June 2023
This study introduces an efficient and automated workflow for an accurate sampling of pure component isotherms, used to rank materials’ performance in carbon capture processes. Using metal–organic frameworks (MOFs) as a test case, the workflow ensures reliability across different guest molecules. The methodology saves computational time while predicting pure component isotherms accurately. Ideal adsorbed solution theory (IAST) proves to be a more reliable tool than traditional methods, eliminating the need for fitting experimental data. The study highlights the significance of choosing the right thermodynamic method, as it impacts the ranking of materials for CO2 capture from low-concentration streams.