Adsorption performance of CO, NO and NH3 hazardous gas molecules over B9N9 and Al9N9 nanorings: Acumen from density functional theory

The hazardous gases CO, NO and NH3 can cause significant damage to the environment and human health which makes a necessity to develop a suitable sensing material to prevent the environment and human health damage. Here, by using density functional theory, we studied the interaction of toxic gas molecules with X9N9 (X = B, Al) nanorings for assessment of sensing application. We observed the strong interaction of NH3 gas molecule with both X9N9 nanorings and CO and NO gas molecules only with Al9N9 nanoring. There is a charge transfer between nanorings and gas molecules which results into the induction of dipole moment. Due to change in LUMO and HOMO energies of the nanorings after interaction, significant modification in the electrical conductivity and work function are observed. The X9N9 nanorings for NH3 gas molecules and Al9N9 nanoring for NO gas molecule can be utilized as an electronic sensor as well as work function-based sensors. However, longer recovery time of NH3 gas molecules with X9N9 nanorings and CO and NO gas molecule with Al9N9 nanoring reveals its application as storage of these hazardous gases and/or removal of gas molecules from a targeted environment. [Display omitted] •The sensing properties of toxic gases adsorbed X9N9 (X = B, Al) nanorings are studied.•We observed strong interactions between NH3 and X9N9 and also between CO and NO with Al9N9.•X9N9 (X = B, Al) and Al9N9 can be used as electronic sensor for NH3 and NO gases.•X9N9 (X = B, Al) and Al9N9 can be also used as Φ-type sensor for NH3 and NO gases.•X9N9 (X = B, Al) nanorings can be used as removal of toxic gases from an environment.