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An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculations

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journal contribution
posted on 17.03.2017 by Tian Sheng, Jin-Yu Ye, Wen-Feng Lin, Shi-Gang Sun
In 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. Phys

Pages

? - ? (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 Chemistry

Version

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

16/02/2017

Publication date

2017-02-23

Notes

Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

ISSN

1463-9076

eISSN

1463-9084

Language

en

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