Sorption studies and removal of chlortetracycline and oxytetracycline using theta phosphorene nanoribbon-A DFT outlook

We present the chemisorption of chlortetracycline (CTC) and oxytetracycline (OTC) on theta phosphorene nanoribbon (theta-PNRibbon) based on the first-principles framework. The formation energy of thetaPNRibbon is noticed to be -3.759 eV per atom, which ensures structural stability. The theta-PNRibbon exhibits a band gap of 1.376 eV that belongs to the semiconductor. The presence of CTC and OTC molecules on a water medium requires a removal substrate. The adsorption energy for the complex structure is found to be in the range of -2.778 eV to -9.268 eV. Based on the adsorption energy and charge transfer between CTC and OTC molecules and theta-PNRibbon, the chemisorption of target molecules is observed. Also, the electronic properties of theta-PNRibbon owing to adsorption of CTC and OTC molecules are investigated with band structure and density of states studies. The findings reveal that theta-PNRibbon is one of the base substrates for the removal of CTC and OTC in the water bodies. (c) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, the chemisorption of chlortetracycline (CTC) and oxytetracycline (OTC) molecules on theta phosphorene nanoribbon (theta-PNRibbon) was investigated based on the first-principles framework. The adsorption energy and charge transfer indicated the chemisorption of the target molecules, and the effects of adsorption on the electronic properties of theta-PNRibbon were studied.