Molecular Modelling and Characterization of Metal Incorporated Biochar from Industrial Wastes

Abstract

Globally, manufacturing industries are generating a large volume of solid waste during their processes. These wastes, when spread through soil/water affect public health. This work focuses on the use of solid industrial waste from herbal medicine and TiO2 manufacturing industries to produce iron oxide incorporated biochar, which can be served as adsorbent and low cost catalyst for many reactions. Biochar was produced by the slow pyrolysis of waste collected from herbal manufacturing units using tubular furnace at 550°C at a heating rate of 5°C/min. The iron oxide waste collected from Kerala Minerals and Metals Limited, Kerala, India (KMML), was incorporated into the produced biochar by using planetary ball mill apparatus. Structural and elemental analysis of produced biochar and Fe2O3 incorporated biochar was conducted using XRD, SEM and SEM-EDS, BET surface area analysis, ICP-OES, and CHNS analysis. The H/C ratio of prepared biochar shows it has a rectangular layered structure of 50*50 aromatic cluster size. The changes in bonds and groups before and after metal incorporation were studied using FTIR spectroscopic analysis and temperature stability of prepared samples were analyzed using TGA. The molecular structure of produced biochar and changes in their bond length was studied and optimized employing Avogadro and Chemcraft software. The BET analysis shows the surface area of biochar become increased after the metallic incorporation. The same results were concluded from the molecular modelling data obtained from Chemcraft software. These results proved that the biochar surface area and pore volume can be increased by incorporation of iron oxide from industrial waste.