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Acetaminophen and mepirizole molecular adsorption studies on novel ζ – phosphorene nanotube based on first-principles investigation

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journal contribution
posted on 22.09.2022, 17:40 authored by V. Nagarajan, R. Chandiramouli

Based on the first-principles investigation, we explored the adsorption properties of two drug molecules on ζ – phosphorene nanotube (ζ-PNT) present in the aqueous environment. Firstly, the structural stableness of ζ-PNT is ensured with the support of formation energy (−5.005 eV/atom). Additionally, the electronic properties of ζ-PNT are studied by band structure and projected density of states (PDOS) spectrum. The energy band gap of ζ-PNT is found to be 1.298 eV, which confirms the semiconductor nature of the base substrate. The ζ-PNT is used as the base substrate to adsorb acetaminophen and mepirizole drug molecules in the contaminated water. The adsorption energy of ζ-PNT owing to molecular adsorption of drug molecules figures out to be in the chemisorption regime (−4.244 eV to −9.058 eV). Besides, the variation in the energy band, charge transfer, band structure, and electron density difference studies due to acetaminophen and mepirizole adsorption on ζ-PNT is reported. The outcome reveals that ζ-PNT is a possible material for acetaminophen and mepirizole removal from the contaminated water.

Funding

The authors wish to express their sincere thanks to Nano Mission Council, Department of Science & Technology, India: [Grant Number SR/NM/NS-1011/2017(G)] for the financial support and DST Extra Mural Research funding Scheme: [Grant Number SERB/F/4240/2016-2017]. The authors also wish to express their sincere thanks to Nano Mission Council, Department of Science & Technology, India: [Grant Number SR/NM/NS-1011/2017(G)], DST Extra Mural Research funding Scheme: [Grant Number SERB/F/4240/2016-2017 2 ] and FIST funding: [Grant Number SR/FST/PS-1/2020/135] for the financial support.

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