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.
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