5. MOFs for CO2 capture

The sequestration of carbon dioxide from flue gasses is an active field of research, where MOFs appear to be very promising.

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5.1. Challenge

Can you find the best MOF for carbon capture?

• You can use the CO2 molecule model from the TraPPE force field

• The 502 structures already have charges, so in Raspa remember to enable the calculation of Coulombic interactions using the Ewald method.

• A typical reference for indicating the material performance for carbon capture is the CO2 uptake that you can achieve at 298K and 0.2bar.

What do you think are the characteristics of materials with high affinity to carbon dioxide?