Manmay Makkad,
- Sr. Executive-QA, Zentiva Private Limited, Ankleshwar, Gujarat, India
Abstract
Green chemistry requires the development of sustainable catalytic systems that minimize waste generation, reduce energy consumption, and improve process efficiency. Computational chemistry and biocatalysis have emerged as complementary approaches for environmentally responsible chemical manufacturing. Computational techniques such as quantum chemistry, density functional theory (DFT), molecular dynamics, and machine learning provide mechanistic insights into catalytic reactions and support the rational design of efficient catalysts. These approaches enable the prediction of reaction pathways, activation energies, adsorption behavior, and catalyst stability for various industrial applications. This paper reviews recent developments in computational modeling of catalytic systems involving transition metals, metal–organic frameworks, heterogeneous catalysts, and methanation catalysts. Special emphasis is placed on nickel- and iron-based catalysts as cost-effective alternatives to noble metals in hydrogenation, carbon dioxide conversion, and methane reforming processes. Important catalytic mechanisms including oxidative addition, reductive elimination, and surface-mediated reactions are also discussed. Furthermore, the role of machine learning in catalyst optimization and reaction prediction is highlighted. The review also examines advances in biocatalysis, including nano biocatalysts, enzyme immobilization, protein engineering, and bioreactor design for industrial biotechnology applications. Particular attention is given to the applications of carbonic anhydrase in carbon capture technologies and multifunctional hybrid catalytic systems integrating inorganic and biological components. Process intensification strategies such as continuous flow reactors and membrane bioreactors are also explored. Overall, the study highlights the integration of computational chemistry and biocatalysis as a promising pathway toward sustainable and energy-efficient chemical processes.
Keywords: Green chemistry, computational chemistry, biocatalysis, DFT, methanation, MOFs, enzyme immobilization, bioprocess intensification, carbon dots, hybrid catalysis
[This article belongs to Journal of Catalyst & Catalysis ]
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Journal of Catalyst & Catalysis
| Volume | 13 | |
| Issue | 02 | |
| Received | 02/06/2026 | |
| Accepted | 09/06/2026 | |
| Published | 25/06/2026 | |
| Publication Time | 23 Days |