Red tricycle phosphorene nanoribbon as a removing medium of sulfadiazine and sulfamethoxazole molecules based on first-principles studies

The competency of red tricycle phosphorene (RTP) nanoribbon in eliminating the pharmaceutical antibiotics - sulfadiazine (SD) and sulfamethoxazole (SM) from the water environment is examined in the current investigation using the adsorption mechanism. By exercising the density functional theory, the conformation energy of the principal component is gauged to be -3.879 eV per atom thereby ensuring the configurational stability of RTP nanoribbon. The semiconducting energy gap of 1.135 eV (pure RTP nanoribbon) is reckoned to decrease upon the adsorption of the toxicants at three prime locations (bridge, middle and top) of the principal component. Moreover, the electron difference density and projected density of states spectrum of the pure RTP nanoribbon are perceived to be modified when SD and SM interact with RTP nanoribbon. Besides, the adsorption particulars of the toxicants interacted principal component discloses the effective charge transmission from toxicant to principal component along with the chemisorption kind of interaction between SD/SM and RTP nanoribbon. The results suggest the potent usability of red tricycle phosphorene nanoribbon in eradicating the drugs - sulfadiazine and sulfamethoxazole. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The study examined the competency of red tricycle phosphorene (RTP) nanoribbon in eliminating pharmaceutical antibiotics from water environment through adsorption mechanism. The results showed effective charge transmission and chemisorption interaction between the toxicants and RTP nanoribbon, indicating the potent usability of RTP nanoribbon in eradicating the drugs.