Interpreting the CO2 Adsorption on Functionalized Organic Group of IRMOF-1: A B3LYP Density Functional Theory based Study

Density Functional Theory (DFT) calculations techniques are used to study CO2 adsorption in NH2-, OH-, COOH-, Br-and Cl-functionalized IRMOF-1. Geometry optimization, density of states (DOS), and energy analysis were performed to investigate the adsorption phenomenon. The binding properties have been calculated and analyzed theoretically for pristine H2BDC and X-H2BDC as well as their complex forms with CO2 molecule in terms of binding energies, band structures, total density of states, and Mulliken charges. The finding showed larger interaction energy in COOH-H2BDC and somewhat in OH-H2BDC and NH2-H2BDC complexes compared to less interaction energies in Br-H2BDC and ClH2BDC complexes.