Insights into the CO 2 Capture Capacity of Covalent Organic Frameworks.

An inexpensive computational method is designed to demonstrate the efficacy of the complex COF toward CO 2 capture. The interaction energy calculations of small repeating units of COF precisely demonstrate CO 2 uptake capacity at high pressure and effective dual descriptors values of these repeating units of COFs accurately establish their structure-property relationships under ambient conditions. The computational findings are in consonance with experimental results reported by Yaghi and coworkers. Further, the computationally modelled COFs confirms that the addition of -NH 2 increases the effective dual descriptors values of COFs. Whereas an increase in the size of a central aromatic unit of COF6 shows better interactions. Interaction energy and effective dual descriptor calculations demonstrate the CO 2 capture abilities of COFs at high pressure and low pressure respectively. The method developed by our group would be useful in high throughput designing and screening of a large number of complex COFs at different pressure.