Microkinetic characterization of ROS-driven methane production through quantum and classical simulations
File(s)
Published version
Author(s)
Type
Journal Article
Abstract
Methane is ubiquitous in natural and engineered settings, but the mechanisms of reactive oxygen species (ROS)-driven methane production in living organisms remain unclear. Unraveling the interactions and microkinetics among ROS, iron species, and organic methyl groups (MET) is crucial for reducing emissions and optimizing energy recovery. In this study, the quantum Harrow–Hassidim–Lloyd (HHL) algorithm and classical Levenberg–Marquardt (LM) algorithm were employed to: (1) investigate the primary pathway of Fe3+ and ascorbic acid (ASC) reactions, (2) determine the kinetic parameters for the reaction between [FeIV[double bond, length as m-dash]O]2+ and MET, and (3) simulate the ROS-driven methane production pathway under specific abiotic conditions. The results revealed that Fe3+ and ASC are primarily responsible for the redox reaction, with a kinetic rate constant of 1.83 × 10−4 M−1 s−1 for the reaction between [FeIV[double bond, length as m-dash]O]2+ and MET, and a ∼10% conversion rate of MET to methane. Our study establishes a theoretical framework for ROS-driven methane production. While identifying a feasible pathway for engineered and natural systems, further investigation and validation are needed to quantify its specific contribution in complex environments. Furthermore, this work demonstrates the potential of hybrid quantum-classical simulations for microkinetic analysis.
Date Issued
2026-06-01
Date Acceptance
2026-04-08
Citation
Environmental Science: Advances, 2026, 5, pp.1624-1633
ISSN
2754-7000
Publisher
The Royal Society of Chemistry
Start Page
1624
End Page
1633
Journal / Book Title
Environmental Science: Advances
Volume
5
Copyright Statement
© 2026 The Author(s). Published by the Royal Society of Chemistry This article is licensed under a Creative Commons Attribution 4.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.
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Publication Status
Published
Date Publish Online
2026-04-08