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

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...

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Bibliographic Details

Main Authors:	Tian Sheng, Jin-Yu Ye, Wen-Feng Lin, Shi-Gang Sun
Format:	Default Article
Published:	2017
Subjects:	Chemical engineering not elsewhere classified untagged Chemical Engineering not elsewhere classified
Online Access:	https://hdl.handle.net/2134/24448
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