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- Conflict of Interest
- In relation to this article, we declare that there is no conflict of interest.
- Publication history
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Received July 9, 2024
Accepted October 22, 2024
Available online November 25, 2025
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This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits
unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
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Methanol Oxidation on RuO2( 110): Insights from DFT and Microkinetic Modeling
https://doi.org/10.1007/s11814-024-00359-z
Abstract
This study investigates methanol oxidation on RuO₂(110) using DFT combined with microkinetic modeling for TPRS simulations.
Adsorbed methanol on RuO₂(110) was stabilized by three primary interactions: hydrogen from the OH group with a
bridge oxygen atom, oxygen from the OH group with a Rucus
atom, and the methyl group with a Rucus
atom. Two methanol
oxidation pathways were identified: the dehydrogenation pathway and the CH₂O₂ formation pathway. However, the TPRS
simulations showed that the CH₂O₂ formation pathway predominates due to its kinetic and thermodynamic favorability. This
study also predicted distinct oxidation behaviors based on CH₃OH coverage; complete oxidation to CO2
is favored at low
coverage, while CH2O
production is preferred at high coverage due to the relatively lower oxygen coverage. Our findings
emphasize the critical role of surface oxygen in determining methanol oxidation efficiency on RuO₂(110), offering insights
for designing better catalysts for direct methanol fuel cells.
