2025, Vol. 6, Issue 1, Part D
Nanotechnology-enhanced catalysts for sustainable chemical processes and their mathematical and computational approach
Author(s): Ekta A Dixit, Dilip C Joshi and Nalini S Patil
Abstract: Nanotechnology has emerged as a transformative approach to catalysis, enhancing reaction kinetics, efficiency, and sustainability in industrial chemical processes. Conventional catalytic systems face limitations, including high activation energy, catalyst deactivation, and excessive energy consumption, leading to inefficient reaction mechanisms. This study focuses on optimizing nanotechnology enhanced catalysts through mathematical modeling, computational simulations, and sustainability analysis. The catalytic activity is analyzed using the Langmuir-Hinshelwood and Michaelis-Menten kinetic models, which describe adsorption-desorption reaction mechanisms on nanostructured surfaces. To predict catalyst behavior at the atomic level, Density Functional Theory (DFT) simulations and Monte Carlo methods are employed, providing insights into reaction pathways, electronic structure modifications, and adsorption energetics. Computational Fluid Dynamics (CFD) simulations optimize nanocatalyst dispersion, improving mass transfer efficiency. Numerical results indicate a 35% reduction in activation energy for CO₂ hydrogenation using Pt-doped Ru nanoparticles on dendritic fibrous nanosilica (DFNS) compared to conventional catalysts. Additionally, graphene-supported electrocatalysts demonstrate a 42% enhancement in oxygen evolution reaction (OER) efficiency, optimizing their role in hydrogen production and fuel cells. A life cycle assessment (LCA) confirms a 50% reduction in toxic by-product generation, establishing nanocatalysts as a sustainable alternative. This research presents a computationally-driven strategy for designing nanocatalysts with tunable reactivity and enhanced durability, with implications for green synthesis, CO₂ reduction, and renewable energy applications.
DOI: https://doi.org/10.22271/math.2025.v6.i1d.235
Pages: 353-360 | Views: 497 | Downloads: 153
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How to cite this article:
Ekta A Dixit, Dilip C Joshi and Nalini S Patil. Nanotechnology-enhanced catalysts for sustainable chemical processes and their mathematical and computational approach. Journal of Mathematical Problems, Equations and Statistics. 2025; 6(1): 353-360. DOI: 10.22271/math.2025.v6.i1d.235
