Cyclo[18]carbon as a Hazardous Gas Scavenger: Effect of Boron and Nitrogen Doping on Molecular Adsorption

Abstract Doping is one of the most important mechanisms to enhance the molecular adsorption performance of bulk and nanostructures. Here, we have investigated the adsorption performance of Boron and Nitrogen doped C 18 nanocluster (or C 17 X : X=B,N) towards the gases CO, NO and NH 3 by means of first principles calculations. The structural, electronic, and sensing properties of C 17 X nanoclusters are studied to understand their sensing behavior, using gaussian 09 package. The interaction of C 17 B nanocluster with CO, NO and NH 3 molecules results into chemical adsorption with order of adsorption energies as: CO (−1.41 eV)>NH 3 (−1.81 eV)>NO (−2 eV). However, in case of C 17 N, the interaction with CO and NH 3 results into physisorption, and chemisorption is observed only for its interaction with NO gas molecule. The adsorption energy order goes as: CO (−0.15 eV)>NH 3 (−0.25 eV)>NO (−1.32 eV). The long recovery time in case of C 17 B nanocluster after the adsorption, makes it suitable for removal application, whereas shorter recovery time (in case of C 17 N nanocluster for CO and NH 3 adsorption), is suitable for sensor application.