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

Abstract

AbstractDoping 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 C18 nanocluster (or C17X : X=B,N) towards the gases CO, NO and NH3 by means of first principles calculations. The structural, electronic, and sensing properties of C17X nanoclusters are studied to understand their sensing behavior, using gaussian 09 package. The interaction of C17B nanocluster with CO, NO and NH3 molecules results into chemical adsorption with order of adsorption energies as: CO (−1.41 eV)>NH3 (−1.81 eV)>NO (−2 eV). However, in case of C17N, the interaction with CO and NH3 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)>NH3 (−0.25 eV)>NO (−1.32 eV). The long recovery time in case of C17B nanocluster after the adsorption, makes it suitable for removal application, whereas shorter recovery time (in case of C17N nanocluster for CO and NH3 adsorption), is suitable for sensor application.