Abstract
In the present study, applications of novel 2D ternary pentagonal monolayer "penta-BCN" are investigated for selective capturing of CO2, using density functional theory approach. The adsorption energy (Ead) result shows that pristine penta-BCN monolayer chemisorbed CO2 molecule with Ead value of -20.71 kcal/mol. Moreover, the kinetics study indicates that the conversion of physisorption to chemisorption need a smaller energy barrier (0.12 eV). The penta-BCN monolayer can uptake up to six CO2 molecules, which is higher storage capacity compared to previous studies. The obtained results evince that penta-BCN can selectively capture CO2 from CO2/N-2, CO2/H-2 and CO2/CH4 gas mixture. The electronic properties of penta-BCN tuned with the adsorption of CO2 molecules, indicates the sensitivity of the monolayer towards the CO2. The recovery time analysis shows that the regeneration of the substrate after carbon dioxide gas adsorption is feasible at 350 K. The results of the present study demonstrate that the penta-BCN can be used as an emerging 2D material for an efficient carbon dioxide capture and separation. (C) 2022 Elsevier B.V. All rights reserved.