Splitting methanol on ultra-thin MgO(100) films deposited on a Mo substrate. Issue 10 (27th February 2017)

• Record Type: Journal Article
• Authors: Song, Zhenjun; Xu, Hu
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 10(2017)
• Page Start: 7245
• Page End: 7251
• Publication Date: 2017-02-27
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp08123a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The dissociation of methanol is successfully proposed on metal-supported ultra-thin MgO(100) films. 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.