Abstract. A combined experimental-theory approach was applied to unambiguously determine the nature of “surface nitrates” in BaO/γ -Al2O3 NOx storage materials. High resolution scanning transmission electron microscopy images reveal that at a low BaO coverage of 2 wt% on γ -Al2O3 monomeric BaO units are present almost exclusively. These molecularly dispersed BaO units are concentrated…
Abstract. We used the dimer saddle point searching method with density functional theory calculations to study the reactivity of formate (HCOO) on the Cu(111) surface. We identified possible reaction paths for the HCOO decomposition (or synthesis) and hydrogenation in the presence of a co-adsorbed H atom without assuming their final states. Starting from the most stable bidentate HCOO adsor…