Physical properties of computationally informed phyto-engineered 2-D nanoscaled hydronium jarosite

• Published in: Scientific reports Vol. 13; no. 1; pp. 2442 - 16
• Main Authors: Botha, N. L., Cloete, K. J., Welegergs, G. G., Akbari, M., Morad, R., Kotsedi, L., Matinise, N., Bucher, R., Azizi, S., Maaza, M.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 10.02.2023; Nature Publishing Group; Nature Portfolio
• Subjects: 639/638; 639/925; Affinity; Agricultural wastes; Computer applications; Electrochemistry; Electrostatic properties; Humanities and Social Sciences; Magnetic properties; Magnetic studies; Molecular dynamics; multidisciplinary; Nanoparticles; Phenolic compounds; Phenols; Physical properties; Science; Science (multidisciplinary); Vanillic acid
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-022-25723-z

This study describes a molecular dynamics computational modelling informed bioengineering of nano-scaled 2-D hydronium jarosite. More specifically, a phyto-engineering approach using green nano-chemistry and agro-waste in the form of avocado seed natural extract was utilized as a green, economic, and eco-friendly approach to synthesize this unique mineral at the nanoscale via the reduction of iron (II) sulphate heptahydrate. The nanoproduct which was found to exhibit a quasi-2D structure was characterized using a multi-technique approach to describe its morphological, optical, electrochemical, and magnetic properties. Radial distribution function and electrostatic potential maps revealed that flavone, a phenolic compound within the avocado seed natural extract, has a higher affinity of interaction with the nanoparticle's surface, whilst vanillic acid has a higher wetting tendency and thus a lower affinity for interacting with the hydronium jarosite nanoparticle surface compared to other phytoactive compounds. XRD and HRTEM results indicated that the nanoscale product was representative of crystalline rhombohedral hydronium jarosite in the form of quasi-triangular nanosheets decorated on the edges with nanoparticles of approximately 5.4 nm diameter that exhibited significant electrochemical and electroconductive behaviours. Magnetic studies further showed a diamagnetic behaviour based on the relationship of the inverse susceptibility of the nanomaterial with temperature sweep.