The oxidation of methanol to formaldehyde on silica supported vanadium oxide is studied by density functional theory. For isolated vanadium oxide species silsesquioxane-type models are adopted. The first step is dissociative adsorption of methanol yielding CH3O(O=)V(O-)2 surface complexes. This makes the O=V(OCH3)3 molecule a suited model system. The rate-limiting oxidation step involves hydrog...

The solution used in a vanadium flow battery is vanadium oxide, V2O5, dissolved in sulfuric acid and water. All conventional batteries must contain two unique solutions. Production of the solution is more space and time efficient, and it is impossible to contaminate the battery within itself. Another advantage is that the reaction is in aqueous solution and requires no phase changes. We are cur...

Two new vanadium oxide compounds, which contain interlamellar transition metal complexes bound to vanadium oxide sheets, were synthesized hydrothermally. The crystal structure of each reveals unusual coordination geometries and interlayer bonding. [Ni(2,29-bipyridine)]2[V12O32] (1) was prepared from the reaction of V2O5, NiO, H2O and 2,29-bipyridyl in the molar ratio 4:8:3312:0.5. The isomorpho...

We assess the performance of six density functionals, each paired with one of five basis sets (a total of 30 model chemistries) for the prediction of geometrical parameters in the coordination sphere of nine vanadium complexes (for a total of 270 structural analyses). We find that results are generally consistent over the range of functionals tested and that none fail drastically. For bond leng...

A spectroscopic investigation of complexes used to catalyze the oxidative carbonylation of toluene to p-toluic acid was conducted. Rhodium complexes were analyzed by (103)Rh and (13)C NMR, UV-visible spectroscopy, and infrared spectroscopy. In the presence of vanadium and oxygen, the resting state of the Rh-catalyst was found to exist as a Rh(III) complex with carbonyl and trifluoroacetate liga...

The catalyst activity of fluorite-type oxide, such as ceria and zirconia, for the reduction of sulfur dioxide by carbon monoxide to elemental sulfur can be significantly promoted by active transition metals, such as copper. More than 95% elemental sulfur yield, corresponding to almost complete sulfur dioxide conversion, was obtained over a Cu-Ce-O oxide catalyst with a feed gas of stoichiometri...

The effect of Ga, V, and Zr content on the structural properties catalytic behavior H-ZSM-5 monolithic catalysts-supported gallium oxide, vanadium zirconium oxide in oxidative dehydrogenation propane (ODHP) have been investigated a continuous tubular microreactor using CO2 as mild oxidant. SEM-EDX confirmed homogeneous distribution metal oxides within printed oxide/H-ZSM-5 catalysts ODHP reacti...