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

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

Automated summary

Based on first-principles investigation, the adsorption properties of two drug molecules on zeta-phosphorene nanotube (zeta-PNT) in aqueous environment were explored. It was found that zeta-PNT has a stable structure and can effectively remove acetaminophen and mepirizole from contaminated water.