Loading...
Search for:
adsorption-of-co2
0.006 seconds
Effect of the pyrrolic nitrogen functional group in the selective adsorption of CO2: GCMC, MD, and DFT studies
, Article Energy and Fuels ; Volume 35, Issue 19 , 2021 , Pages 15918-15934 ; 08870624 (ISSN) ; Mirzaee Valadi, F.M ; Latifi Pour, M ; Rashtchian, D ; Gholami, M. R ; Sharif University of Technology
American Chemical Society
2021
Abstract
In this paper, the pyrrolic nitrogen functional group's presence is investigated in the selective adsorption of CO2. The grand canonical Monte Carlo (GCMC), molecular dynamics (MD), and density functional theory (DFT) were used for this study's goal. GCMC was used to calculate adsorption isotherms, selectivity, and isosteric heats. MD was used to calculate the radial distribution function (RDF) and diffusion. Reactivity parameters, electrostatic potential (ESP), reduced density gradient (RDG), and independent gradient model (IGM) were calculated using DFT. Adsorption isotherms, selectivity, and isosteric heats demonstrated that the NH group caused the selective adsorption of CO2 among CH4,...