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

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 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.

Automated summary

In this study, the adsorption performance of Boron and Nitrogen doped C-18 nanoclusters (C17X: X=B,N) towards CO, NO, and NH3 gases was investigated using first principles calculations. The structural, electronic, and sensing properties of C17X nanoclusters were studied to understand their sensing behavior. The interaction of C17B nanocluster with CO, NO, and NH3 molecules result in chemical adsorption, while for C17N, physisorption is observed with CO and NH3, and chemisorption is observed with NO gas molecule. The adsorption energy order is CO (-1.41 eV) > NH3 (-1.81 eV) > NO (-2 eV) for C17B, and CO (-0.15 eV) > NH3 (-0.25 eV) > NO (-1.32 eV) for C17N. The long recovery time of C17B nanocluster makes it suitable for removal applications, while the shorter recovery time of C17N nanocluster is suitable for sensor applications.