Scientists in the US and South Korea have used molecular simulations to study over 130,000 hypothetical MOFs to expand their knowledge of potential CO2 capture materials. The team calculated the adsorption properties, which allowed them to define structure-property relationships for structural characteristics (pore size, surface area, pore volume), and chemical characteristics (i.e. functional groups), building up a roadmap to act as a shortcut to future porous material design.
Many researchers have been looking at different types of compounds for CO2 capture and metal-organic frameworks (MOFs) seem to be the most promising. Until now, there have been no clear correlations between material properties (pore size, surface area and pore volume).
Read the ‘HOT’ EES paper today:
Structure-Property Relationships of Porous Materials for Carbon Dioxide Separation and Capture
Christopher E Wilmer, Omar K. Farha, Youn-Sang Bae, J T Hupp and Randall Q Snurr
Energy Environ. Sci., 2012, DOI: 10.1039/C2EE23201D