Mahdi Pourafshari Chenar

[ 1 ] - Interpreting the CO2 adsorption on functionalized organic group of IRMOF-1: A B3LYP DFT based study

Density Functional Theory (DFT) calculations techniques in terms of energetic and electronics properties are used to study CO2 adsorption in NH2-, OH-, COOH-, Br- and Cl-functionalized IRMOF-1. Geometry optimization, density of states (DOS), and energy analyses were performed to investigate the adsorption phenomenon. First, we examined the geometrical as well as the electronic structures of fun...