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

Abstract

Density Functional Theory (DFT) calculations techniques are used to study CO2 adsorption in NH2-, OH-, COOH-, Brand 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 Cl-H2BDC complexes.

Carbon (IV) oxide adsorption efficiency of functionalized HKUST-1, IRMF-1, and UiO-66 metal organic frameworks

“…Arjmandi et al [89] made use of Density Functional Theory (DFT) calculations techniques to study CO 2 adsorption in NH 2 -, OH-, COOH-, Br-and Cl-functionalized IRMOF-1. The authors investigated the adsorption phenomenon by performing Geometry optimization, density of states (DOS), and energy analysis.…”