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

N L Botha; K J Cloete; G G Welegergs; M Akbari; R Morad; L Kotsedi; N Matinise; R Bucher; S Azizi; M Maaza

doi:10.1038/s41598-022-25723-z

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

Sci Rep. 2023 Feb 10;13(1):2442. doi: 10.1038/s41598-022-25723-z.

Authors

N L Botha^{1

2}, K J Cloete^{3

4}, G G Welegergs^{3

4

5}, M Akbari^{3

4}, R Morad^{3

4}, L Kotsedi^{3

4}, N Matinise^{3

4}, R Bucher⁴, S Azizi^{3

4}, M Maaza^{3

4}

Affiliations

¹ UNESCO-UNISA Africa Chair in Nanosciences and Nanotechnology Laboratories, College of Graduate Studies, University of South Africa, Muckleneuk Ridge, P. O. Box 392, Pretoria, 0003, South Africa. bothanandipha9@gmail.com.
² Nanosciences African Network (NANOAFNET), iThemba LABS-National Research Foundation, P. O. Box 722, Somerset West, 7129, Western Cape, South Africa. bothanandipha9@gmail.com.
³ UNESCO-UNISA Africa Chair in Nanosciences and Nanotechnology Laboratories, College of Graduate Studies, University of South Africa, Muckleneuk Ridge, P. O. Box 392, Pretoria, 0003, South Africa.
⁴ Nanosciences African Network (NANOAFNET), iThemba LABS-National Research Foundation, P. O. Box 722, Somerset West, 7129, Western Cape, South Africa.
⁵ Department of Chemistry, College of Natural Science, Debre Berhan University, P. O. Box 445, Debre Birhan, Ethiopia.

Abstract

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.