Malays. J. Anal. Sci. Volume 29 Number 1 (2025): 1278

Research Article

Density functional theory (DFT) study of reduced graphene oxide magnetite nanoparticles (rGO-MNP) as a potential electrocatalyst for oxygen-reduction reaction

 

Ainul Mardhiah Mansor1, Farhanini Yusoff1*, Suhaila Sapari2, and Fazira Ilyana Abdul Razak3

 

1Faculty of Marine Science and Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia

2Department of Chemical Sciences, Faculty Science and Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi, Selangor, Malaysia

3Chemistry Department, Faculty of Science, Universiti Teknologi Malaysia, 81310 Skudai, Johor, Malaysia

 

*Corresponding author: farhanini@umt.edu.my

 

Received: 13 August 2024; Revised: 17 November 2024; Accepted: 18 November 2024; Published: 10 February 2025

 

Abstract

In the relentless pursuit of ground-breaking advancements in clean energy, this study unveils a an electrocatalyst—reduced graphene oxide integrated with magnetite nanoparticles (rGO-MNP)—designed to revolutionize the oxygen reduction reaction (ORR). Through sophisticated density functional theory (DFT) simulations, we demonstrate how the hybridization of MNP with rGO leads to profound modifications in electronic properties, unlocking unprecedented enhancements in catalytic activity and electron transport. The composite exhibits extraordinary stability, as evidenced by a binding energy of -1036.96 kJ/mol, while its interaction energy of -389.29 kJ/mol signals a thermodynamically advantageous structure. Molecular electrostatic potential (MEP) mapping reveals a rich interplay of electron-dense and deficient regions, crucial for optimizing ORR mechanisms. Additionally, the narrow HOMO-LUMO gap of 0.173 eV underscores the material's high reactivity and optimal charge transfer dynamics. These computational insights affirm rGO-MNP as a next-generation electrocatalyst, offering not only exceptional stability and efficiency but also the potential to drive transformative improvements in sustainable energy technologies. This work establishes a robust foundation for the development of efficient, durable, and scalable ORR catalysts, opening avenues for impactful applications in fuel cells and clean energy systems.

 

Keywords: oxygen reduction reaction, reduced graphene oxide, magnetite nanoparticles, density functional theory, electrocatalyst

 

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