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.