PNNL

Abstract

We report an experimental and theoretical investigation of the decomposition (partial oxidation) of deuterated methanol (CD3OD) on a single-crystal Fe3O4(111) surface. The crystal surface contains majority areas of a Fe-terminated Fe3O4(111) surface as well as smaller regions of O-terminated FeO(111) or biphase surface reconstruction. Our investigation uses a combination of scanning tunneling microscopy, temperature-programmed desorption, and density functional theory calculations to examine the surface reactions and adsorbates as a function of coverage. Our studies show that the reaction of methanol on this iron–oxide surface is highly sensitive to atomic-level surface reconstructions