Insights into the CO2 Capture Capacity of Covalent Organic Frameworks

Abstract 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.