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Title: An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculations
Authors: Sheng, Tian
Ye, Jin-Yu
Lin, Wen-Feng
Sun, Shi-Gang
Issue Date: 2017
Publisher: Royal Society of Chemistry
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.
Abstract: 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.
Description: Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Sponsor: This work is supported by NSFC (21361140374, 21321062 and 21573183) and EPSRC (EP/I013229/1).
Version: Published
DOI: 10.1039/C6CP08522A
URI: https://dspace.lboro.ac.uk/2134/24448
Publisher Link: http://dx.doi.org/10.1039/C6CP08522A
ISSN: 1463-9076
Appears in Collections:Published Articles (Chemical Engineering)

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