title: An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculations.
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.
authors.affiliation: 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.
authors.forename: Tian
authors.identifier: http://orcid.org/0000-0001-5711-3012
authors.initials: T
authors.lastname: Sheng
authors.affiliation: 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.
authors.forename: Jin-Yu
authors.initials: JY
authors.lastname: Ye
authors.affiliation: Department of Chemical Engineering, Loughborough University, Loughborough, Leicestershire, LE11 3TU, UK.
authors.forename: Wen-Feng
authors.identifier: http://orcid.org/0000-0002-4256-2058
authors.initials: WF
authors.lastname: Lin
authors.affiliation: 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.
authors.forename: Shi-Gang
authors.initials: SG
authors.lastname: Sun