The SH functionalized B24N24 and B24P24 nanocages as potential sensor for oxygen difluoride (OF2) detection in the gas phase and methanol

Abstract

We have studied the adsorption of OF2 gas on B24N24 and B24P24 surfaces by using density functional calculations in gas phase. The effects of SH functionalization and methanol on the adsorption of OF2 gas on B24N24 and B24P24 surfaces were investigated. Results reveal that adsorptions of OF2 on studied nanocages are exothermic and experimentally possible from the energetic viewpoint. It was found that the adsorption of OF2 on B24P24 surface is energetically more favorable than that on B24N24 surface. Results reveal that, SH functionalization and methanol causing an increase and decrease the absolute Ead values of OF2 on studied nanocages, respectively. These results show that, there are good linearity dependences between Ead and orbital energy values of studied nanocages. Therefore we can conclude the Ead and orbital energy values of studied nanocages can consider as important parameters to propose suitable nanocages with enhanced OF2 adsorption potential.