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

ABSTRACT

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.

KEYWORDS:

• Nanotube
• phosphorene
• adsorption
• Acetaminophen
• mepirizole

Acknowledgements

The authors thank Dr. Arkaprava Bhattacharyya for valuable support for this work.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

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.