A grand canonical Monte Carlo study of SO2capture using functionalized bilayer graphene nanoribbons.
Grand canonical Monte Carlo (GCMC) simulation is used to study the adsorption of pure SO2using a functionalized bilayer graphene nanoribbon (GNR) at 303 K. The functional groups considered in this work are OH, COOH, NH2, NO2, and CH3. 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 SO2from binary and ternary mixtures of SO2, CO2, and N2, of variable composition using the functionalized bilayer graphene nanoribbon at 303 K. This study shows that the adsorption and selectivity of SO2increase 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 > NO2> NH2> CH3> OH > H. The selectivity of SO2is found to be maximum at a pressure less than 0.2 bar. Furthermore, SO2selectivity and adsorption capacity decrease with increase in the molar ratio of SO2/N2mixture from 1:1 to 1:9. In the case of ternary mixture of SO2, CO2, N2, having compositions of 0.05, 0.15, 0.8, the selectivity of SO2over N2is higher than that of CO2over N2. The maximum selectivity of SO2over CO2is observed for the COOH functionalized GNR followed by NO2and other functionalized GNRs.
Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India.
Manish
M
Maurya
Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India.
Jayant K
JK
Singh