Effect of Gas Adsorption on Graphene Nanoribbons: A Density Functional Theory

Using first principal calculations we have investigated the change in electronic and structural properties of CO, NO, CO2, and NO2 adsorbed on the ultra thin graphene nanoribbons (GNRs) with armchair and zigzag edges. Gas molecules interacts weakly with GNRs with adsorption energy of -0.07eV, -0.13eV, -0.56eV and -0.32eV for CO, NO, CO2, and NO2 respectively. The charge transfer take place from GNR to CO, CO2 and NO2 molecules while NO act as donor to GNR. Results show that armchair GNR is more sensitive to adsorption of NO2 as compare to CO, NO and CO2.