Lin, L.-C.; Berger, A. H.; Martin, R. L.; Kim, J.; Swisher, J. A.; Jariwala, K.; Rycroft, C. H.; Bhown,
A. S.; Deem, M. W.; Haranczyk, M.; Smit, B. In silico screening of carbon-capture materials. Nat
Mater 2012, 11, 633-641.
This article rates carbon-capture zeolitic materials using a novel parameter related to real life industrial efficiency. The "parasitic energy" (or the energy required to absorb CO2 from flu gas and then regenerate the material ) for known and theoretical structures was mapped against calculated adsorption isotherms to determine what the ideal structure would be for CO2 sequestration at power plants. In general, their study shows that the material must have a strong enough binding energy to selectively absorb CO2, but not so strong that it is difficult to regenerate. They also probe how the Aluminum/Silicon ratio affects the binding energy, with the conclusion that while addition of Al can increase binding, the added counter ions for such materials can take up valuable pore space thus decreasing efficiency. Most importantly, the lower limit for the minimal parasitic energy is established in this study and they provide schematics for their theoretically ideal structures so as to facilitate their synthesis.