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• W3155167029 startingPage "7411" @default.
• W3155167029 abstract "Tungsten-doped vanadia-based catalysts supported on anatase TiO2 are used to reduce hazardous NO emissions through the selective catalytic reduction of ammonia, but their exact atomistic structure is still largely unknown. In this computational study, the atomistic structure of mixed tungsta–vanadia monolayers on a TiO2 support under typical operating conditions has been addressed by periodic density functional theory calculations. The chemical environment has been taken into account in a grand-canonical approach. We evaluate the stable catalyst structures as a function of the oxygen chemical potential and vanadium and tungsten concentrations. Thus, we determine structural motifs of tungsta–vanadia/TiO2 catalysts that are stable under operating conditions. Furthermore, we identify active sites that promise high catalytic activity for the selective catalytic reduction by ammonia. Our calculations reveal the critical role of the stoichiometry of the tungsta–vanadia layers with respect to their catalytic activity in the selective catalytic reduction." @default.
• W3155167029 created "2021-04-26" @default.
• W3155167029 creator A5025645003 @default.
• W3155167029 creator A5063355388 @default.
• W3155167029 creator A5080273102 @default.
• W3155167029 date "2021-06-08" @default.
• W3155167029 modified "2023-09-23" @default.
• W3155167029 title "In Search of the Active Sites for the Selective Catalytic Reduction on Tungsten-Doped Vanadia Monolayer Catalysts Supported by TiO₂" @default.
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• W3155167029 doi "https://doi.org/10.1021/acscatal.1c01406" @default.
• W3155167029 hasPublicationYear "2021" @default.
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