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

Abstract

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 theta-PNRibbon 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.