CO Oxidation by Rutile TiO2(110) Doped with V, W, Cr, Mo, and Mn

摘要: We used density functional theory to study CO oxidation catalyzed by TiO2(110), in which some Ti atoms on the surface are replaced with V, Cr, Mo, W, or Mn. find that presence of O, and W dopants at bind an oxygen atom so dopant has formula MO (M = W). Rutile doped Mn does not take from gas phase. these materials oxidize a Mars−van Krevelen mechanism role is facilitate formation vacancies. The energy reaction layer decays linearly vacancy ΔEv, whereas adsorption O2 linear function ΔEv. These only two reactions whose varies one oxide another. Because they both depend formation, latter quantity good descriptor catalytic activity. In deciding intermediate are...