title: Splitting methanol on ultra-thin MgO(100) films deposited on a Mo substrate.
abstract: The dissociation reaction of methanol on metal-supported MgO(100) films has been studied by employing density functional theory calculations. As far as we know, the dissociation of a single methanol molecule over inert oxide insulators such as MgO has not yet been successfully realized without the introduction of defects or low coordinated atoms. By depositing ultra-thin oxide films on a Mo substrate, we have successfully proposed the dissociative state of methanol. The dissociation reaction is energetically exothermic and nearly barrierless. The lattice mismatch between ultra-thin MgO(100) films and metal substrates plays a crucial role in the heterolytic dissociation of adsorbates, while the electronic effect of the Mo(100) substrate plays a non-ignorable role in the homolytic dissociation of methanol. The metal-supported ultra-thin oxide films studied herein provide a versatile approach to enhance the surface reaction activity and properties of oxides.
authors.affiliation: Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China. xu.h@sustc.edu.cn and Department of Chemistry, Nankai University, Tianjin 300071, China.
authors.forename: Zhenjun
authors.identifier: http://orcid.org/0000-0002-0493-9037
authors.initials: Z
authors.lastname: Song
authors.affiliation: Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China. xu.h@sustc.edu.cn.
authors.forename: Hu
authors.identifier: http://orcid.org/0000-0002-2254-5840
authors.initials: H
authors.lastname: Xu