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Download fileAn insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculations
journal contribution
posted on 2017-03-17, 09:27 authored by Tian Sheng, Jin-Yu Ye, Wen-Feng LinWen-Feng Lin, Shi-Gang SunIn this work, we have studied methanol oxidation mechanisms on RuO2(100) by using density functional theory (DFT) calculations and ab initio molecular dynamics (MD) simulations with some explicit interfacial water molecules. The overall mechanisms are identified as: CH3OH* → CH3O* → HCHO* → HCH(OH)2* → HCHOOH* → HCOOH* → mono-HCOO* → CO2*, without CO formation. This study provides a theoretical insight into C1 molecule oxidation mechanisms at atomic levels on metal oxide surfaces under an aqueous environment.
Funding
This work is supported by NSFC (21361140374, 21321062 and 21573183) and EPSRC (EP/I013229/1).
History
School
- Aeronautical, Automotive, Chemical and Materials Engineering
Department
- Chemical Engineering
Published in
Phys. Chem. Chem. PhysPages
? - ? (5)Citation
SHENG, T. ... et al, 2017. An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculations. Physical Chemistry Chemical Physics, 19, pp. 7476-7480.Publisher
Royal Society of ChemistryVersion
- VoR (Version of Record)
Publisher statement
This work is made available according to the conditions of the Creative Commons Attribution 3.0 Unported (CC BY 3.0) licence. Full details of this licence are available at: http://creativecommons.org/licenses/by/3.0/Acceptance date
2017-02-16Publication date
2017-02-23Notes
Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.ISSN
1463-9076eISSN
1463-9084Publisher version
Language
- en