Quantum chemical study of NH2 functionalized boron phosphide (BP) and aluminum phosphide (AlP) nanocones for chemical sensing of bromine (Br2) in the gas phase and ethanol

Abstract

The Br₂ molecule adsorption on BP-NC and AlP-NC surfaces was investigated by using density functional theory calculations in gas phase. The effects of NH₂ functionalization and ethanol on the adsorption of Br₂ gas on BP-NC and AlP-NC surfaces were investigated. Results reveal that adsorptions of Br₂ on studied nanocones are exothermic and experimentally possible from the energetic viewpoint. Results show that, E_ad value of Br₂ on AlP-NC surface are more negative than corresponding values of BP-NC. Results reveal that, NH₂ functionalization and ethanol increase and decrease the absolute E_ad values of Br₂ on studied nanocones, respectively. These results show that, there are good linearity dependencies between E_ad and orbital energy values of studied nanocones. Therefore we can conclude the E_ad and orbital energy values of studied nanocones can consider as important parameters to propose suitable nanocones with enhanced Br₂ adsorption potential.