A grand canonical Monte Carlo study of SO2 capture using functionalized bilayer graphene nanoribbons

Abstract

Grand canonical Monte Carlo (GCMC) simulation is used to study the adsorption of pure SO using a functionalized bilayer graphene nanoribbon (GNR) at 303 K. The functional groups considered in this work are OH, COOH, NH, NO, and CH. The mole percent of functionalization considered in this work is in the range of 3.125%-6.25%. GCMC simulation is further used to study the selective adsorption of SO from binary and ternary mixtures of SO, CO, and N, of variable composition using the functionalized bilayer graphene nanoribbon at 303 K. This study shows that the adsorption and selectivity of SO increase after the functionalization of the nanoribbon compared to the hydrogen terminated nanoribbon. The order of adsorption capacity and selectivity of the functionalized nanoribbon is found to follow the order COOH > NO > NH > CH > OH > H. The selectivity of SO is found to be maximum at a pressure less than 0.2 bar. Furthermore, SO selectivity and adsorption capacity decrease with increase in the molar ratio of SO/N mixture from 1:1 to 1:9. In the case of ternary mixture of SO, CO, N, having compositions of 0.05, 0.15, 0.8, the selectivity of SO over N is higher than that of CO over N. The maximum selectivity of SO over CO is observed for the COOH functionalized GNR followed by NO and other functionalized GNRs.

Analysis of SO2 Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO2 Removal

“…Maurya et al studied the adsorption of pure SO 2 on a bilayer graphene nanoribbon (GNRs) with different functional molar percentages at 303 K. 21 As shown in Figure 3 , we also calculated the excess adsorption isotherms of SO 2 at 303 K and compared the results with those reported by Maurya et al 21 …”

“… Simulation results (this work and the report of Maurya et al) of excess adsorption isotherms of SO 2 at 303 K in carbon-based materials modified by (a) H, (b) OH, (c) NH 2 , and (d) COOH functional group, respectively. 21 …”

“…Obviously, for NPCs-OH, NPCs-NH 2 , and NPCs-COOH, the functional molar percentage is much larger than that of the materials reported by Maurya et al, which is one of the reasons why the adsorption is greater in the present work. 21 In addition, Maurya et al ignored the atomic charges of graphene. 21 Compared with our work, the electrostatic interaction between adsorbate and adsorbent is smaller, which may lead to a smaller adsorption capacity.…”

“…Maurya et al. 21 determined the effect of functional groups on the selective adsorption of SO 2 in different compositions of SO 2 /N 2 . Note that Kandagal 22 studied the effect of functional groups on the binding of methane by combining ab initio calculations and classical Monte Carlo simulations; the results showed that specific site functionalization could have a significant impact on the local adsorption characteristics.…”

CO2 and SO2 Pressure-Driven Adsorption by 3D Graphene Nanoslits: A Molecular Dynamics Study

“…Since the adsorption of CO 2 and SO 2 occurs on the surface of the carbon materials, an alternative is the use of graphene, the carbon-based material with the highest available surface area that shows good adsorption properties [19][20][21][22]. Among the graphene-based structures, 3D membranes made of stacked porous membrane have been proposed for several applications, which includes water desalination [23][24][25], water-ethanol separation [26], chemical protection [27], and gas separation [28].…”