Abstract
The present work deals with a density functional theory (DFT) study of porous organic framework materials containing – groups for CO2 capture. In this study, first principle calculations were performed for CO2 adsorption using N-containing covalent organic framework (COFs) models. Ab initio and DFT-based methods were used to characterize the N-containing porous model system based on their interaction energies upon complexing with CO2 and nitrogen gas. Binding energies (BEs) of CO2 and N2 molecules with the polymer framework were calculated with DFT methods. Hybrid B3LYP and second order MP2 methods combined with of Pople 6-31G(d,p) and correlation consistent basis sets cc-pVDZ, cc-pVTZ and aug-ccVDZ were used to calculate BEs. The effect of linker groups in the designed covalent organic framework model system on the CO2 and N2 interactions was studied using quantum calculations.
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Acknowledgments
The author gratefully acknowledges the contribution of Dr. Swagat Rath in providing valuable input. This research work was performed using the supercomputer cluster facility present in Council of Scientific and Industrial Research (CSIR) Center for Mathematical Modeling and Computer Simulation (C-MMACS) located in the National Aeronautics Laboratory (NAL) campus, Bangalore, India, sponsored by the Ministry of Science, India.
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Dash, B. Carbon dioxide capture using covalent organic frameworks (COFs) type material—a theoretical investigation. J Mol Model 24, 120 (2018). https://doi.org/10.1007/s00894-018-3646-3
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DOI: https://doi.org/10.1007/s00894-018-3646-3