Adsorption performance of C12, B6N6 and Al6N6 nanoclusters towards hazardous gas molecules: A DFT investigation for gas sensing and removal application

Nowadays, it is very important to make suitable materials that are capable of detection of toxic gas molecules (CO, NO and NH3) as well as their disposal from the atmosphere to reduce environmental damage. In the present work, we have analyzed structural, electronic and sensing properties to understand the adsorption mechanism of pristine C12, B6N6 and Al6N6 nanoclusters towards toxic gas molecules using density functional theory. The C12 nanocluster towards CO and NO gas molecules, B6N6 nanocluster towards NH3 gas molecule and Al6N6 nanocluster towards CO, NO and NH3 gas molecules show chemisorption nature, whereas C12 nanocluster towards NH3 gas molecule and B6N6 nanocluster towards CO and NO gas molecules show physisorption nature. The interaction between gas molecules and nanoclusters results into the charge redistribution which induces the dipole moment. The electronic conductivity and work function are modified due to the change in the position of the HOMO and LUMO energies. Our results show that the C12 nanocluster for CO and NO gas molecules, B6N6 nanocluster for NH3 gas molecule, Al6N6 nanocluster for NO gas molecule can be used as an electronic sensor while C12 nanocluster for NO gas molecule, B6N6 nanocluster for NH3 gas molecule, Al6N6 nanocluster for NH3 gas molecule can served as a φ-type sensor. Due to very strong interaction and longer recovery time, C12 nanocluster for CO and NO gas molecules, B6N6 nanocluster for NH3 gas molecule and Al6N6 nanocluster for CO and NH3 gas molecules can be used for gas removal from the environment. However, due to optimal interaction and shorter recovery time, Al6N6 nanocluster can be used as NO gas sensor. Our results clearly indicate the use of these three nanoclusters for designing and developing a promising gas sensor device.