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

Tian Sheng; Jin-Yu Ye; Wen-Feng Lin; Shi-Gang Sun

doi:10.1039/c6cp08522a

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

Phys Chem Chem Phys. 2017 Mar 15;19(11):7476-7480. doi: 10.1039/c6cp08522a.

Authors

Tian Sheng¹, Jin-Yu Ye¹, Wen-Feng Lin², Shi-Gang Sun¹

Affiliations

¹ Collaborative Innovation Centre of Chemistry for Energy Materials, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen, 361005, China. tsheng@xmu.edu.cn sgsun@xmu.edu.cn.
² Department of Chemical Engineering, Loughborough University, Loughborough, Leicestershire, LE11 3TU, UK.

PMID: 28262859
DOI: 10.1039/c6cp08522a

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.