Adsorption behaviour of trichloropropane and tetrachloroethylene on h-phosphorene sheets: A first-principles insight

We determined the structural firmness of delta phosphorene nanosheet (del-PNS) and investigated the adsorption behaviour of hazardous halogenated compounds such as trichloropropane (TCP) and tetrachloroethylene (TCE) on del-PNS based on the framework of density functional theory. The stability of del-PNS is ensured with a formation energy of -3.81 eV/atom. Also, the energy gap of isolated del-PNS is observed as 0.22 eV indicating semiconductor behaviour. Particularly, three different preferential adsorption sites including bridge, hollow and top site of TCP and TCE molecules on del-PNS were studied with the influence of adsorption energy, Bader charge transfer, and average band gap changes. Further, the calculated adsorption energy of preferential adsorption sites is noticed to be in the range of -0.09 eV to -0.60 eV supporting the physisorption type of adsorption of chief halogenated compounds on del-PNS. The variation of electronic properties such as band gap variation, electron difference density, and charge transfer are noticed owing to adsorption of TCP and TCE on del-PNS. The overall outcomes suggest that the del-PNS can be practically used to detect TCP and TCE halogenated compounds.

Automated summary

The study investigated the structural firmness of delta phosphorene nanosheet and the adsorption behavior of hazardous halogenated compounds on del-PNS using density functional theory. It was found that del-PNS is stable with semiconductor behavior, and capable of adsorbing chief halogenated compounds effectively.