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SCR_oxide_2021_subm.pdf (4.49 MB)

In Search of the Active Sites for the Selective Catalytic Reduction on Tungsten-Doped Vanadia Monolayer Catalysts supported by TiO2

submitted on 02.04.2021, 10:10 and posted on 05.04.2021, 05:30 by Mengru Li, Sung Sakong, Axel Gross
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 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.


German Research Foundation (DFG) through contract GR 1503/39-1.

German Research Foundation (DFG) through contract INST 40/575-1 FUGG (JUSTUS 2 cluster)

Federal state of Baden-Württemberg through bwHPC

Dr. Barbara Mez-Starck Foundation


Email Address of Submitting Author


Ulm University



ORCID For Submitting Author


Declaration of Conflict of Interest

The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be constructed as a potential conflict of interest.

Version Notes

Original Version 1