Quantum chemical study of NH 2 functionalized boron phosphide (BP) and aluminum phosphide (AlP) nanocones for chemical sensing of bromine (Br 2 ) in the gas phase and ethanol

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.