title: Electrochemical reduction of CO2into CO on Cu(100): a new insight into the C-O bond breaking mechanism.
abstract: Using ab initio molecular dynamics simulations and an aqueous interfacial model with explicit water molecules, we firstly identified a new C-O bond breaking mechanism in the electrochemical conversion of CO2to CO on Cu(100) via proton-electron transfer, which is different from the traditional surface catalytic mechanism.
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Centre of Chemistry for Energy Materials, 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: State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Centre of Chemistry for Energy Materials, Xiamen University, Xiamen, 361005, China. tsheng@xmu.edu.cn sgsun@xmu.edu.cn.
authors.forename: Shi-Gang
authors.initials: SG
authors.lastname: Sun