Title of article :
Interpreting the CO2 Adsorption on Functionalized Organic Group of IRMOF-1: A B3LYP Density Functional Theory based Study
Author/Authors :
Arjmandi ، M Chemical Engineering Department - Faculty of Engineering - Ferdowsi University of Mashhad , Pourafshari Chenar ، M Chemical Engineering Department - Faculty of Engineering - Ferdowsi University of Mashhad , Peyravi ، M Membrane Research Group - Nanotechnology Institute - Babol Noshirvani University of Technology , Jahanshahi ، M Membrane Research Group - Nanotechnology Institute - Babol Noshirvani University of Technology , Arjmandi ، A Department of Chemical Engineering - Mazandaran University of Science and Technology , Shokuhi Rad ، A Department of chemical Engineering - Islamic Azad University, Qaemshahr Branch
Abstract :
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 Cl-H2BDC complexes.
Keywords :
IRMOF , 1 , CO2 Capture , Functionalization , Density Functional Theory
Journal title :
International Journal of Engineering
