Adsorption behaviour of NO, NO2, CO and CS2 molecules on the surface of carbon-doped gallium nitride nanosheet: A DFT study

The adsorption behaviours of NO, NO2, CO and CS2 toxic gas molecules on the surface of carbon-doped gallium nitride nanosheet (CN-GaNNS) are investigated at the Grimme-corrected PBE/double numerical plus polarization (DNP) level of density functional theory. It is found that NO, CO and NO2 gas molecules are chemisorbed and CS2 gas molecule is physisorbed on CN-GaN sheet while they retain their molecular forms. The amounts of charge transfer upon adsorption of NO gas molecule on the surface of CN-GaNNS is more than NO2, CO and CS2. Upon adsorption of NO and NO2 on the CN-GaNNS, the significant change in the energy gap is found in NO-CNGaNNS and NO2-CN-GaNNS complexes, and in turn, in the conductivity of nanostructures. Our study suggests that the CN-GaNNS based sensor has a high potential for NO and NO2 detection due to the significant change in conductance, as well as removing these toxic gases because of suitable adsorption energy. In addition, from the significant change in N-O bond length of NO gas upon adsorption, it is anticipated that CN-GaNNS could be used for catalysing NO gas.

Automated summary

The study shows that CN-GaNNS based sensors have high potential for detecting NO and NO2 due to significant changes in conductance and appropriate adsorption energy. Additionally, the significant change in N-O bond length of NO gas after adsorption suggests that CN-GaNNS could potentially be used for catalyzing NO gas.