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- W2299597946 abstract "The catalytic behavior of oxide-supported metal oxide species depends on the nature of the support and the presence of co-catalysts. We use density functional theory (DFT) to explore the relationship between the structure and chemical behavior of vanadium oxide in light of its industrial use for the selective catalytic reduction of nitric oxide with ammonia (NO-SCR). The relative stabilities of dispersed VOX monomers, dimers, and long-chain oligomers on two model oxide support surfaces with similar structure but drastically different chemical behavior, α-Al2O3 (0001) and α-Fe2O3 (0001), are determined. The effect of added tungsten, known to promote NO-SCR, is also investigated on the relatively inert α-Al2O3 (0001) support. We find that the adsorption behavior of NH3, representing the first step of the NO-SCR reaction, depends strongly on the VOX local structure. Protonation of NH3 to NH4+ over surface hydroxyls is energetically favorable over VOX-WOX dimers and VOX oligomers, which are stabilized by the reducible α-Fe2O3 (0001) support." @default.
- W2299597946 created "2016-06-24" @default.
- W2299597946 creator A5048351049 @default.
- W2299597946 creator A5054395149 @default.
- W2299597946 date "2016-09-01" @default.
- W2299597946 modified "2023-10-11" @default.
- W2299597946 title "Cation synergies affect ammonia adsorption over VOX and (V,W)OX dispersed on α-Al2O3 (0001) and α-Fe2O3 (0001)" @default.
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- W2299597946 doi "https://doi.org/10.1016/j.susc.2016.03.015" @default.
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