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<p>New types of Pd models in agreement with experiment after H<sub>2</sub> treatment at 400&#xa0;K have been generated using periodic DFT calculations on anatase (101) and (001) facets. The catalytic activity of flat Pd species as well as of Pd monolayers exceeds the one of single Pd atoms in reverse water gas shift (rWGS) reaction. Similar geometries of Au, Ag, Pt, Rh, and Ru monolayers on the anatase (101) facet and of Pt, Rh, and Ru monolayers on the (001) facet have been tested with respect to their stabilities. The heterogeneity induced in the Pd monolayers by contact with the Ti or O atoms of the oxide support is shown via the analyses of CO, H<sub>2</sub>O, and NH<sub>3</sub> adsorption energies. The influence of the different geometries of Pd monolayers at both facets has been checked for the rWGS and WGS reaction steps, and for CH<sub>4</sub>, H<sub>2</sub>O, and NH<sub>3</sub> dissociation. The potential impact of water dissociation on the kinetics of WGS reaction has been discussed.</p>

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Catalytically active metallic monolayers on (101) and (001) facets of anatase

  • 期刊论文

  • 发表日期：

    2026年3月12日

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  • A. A. Rybakov,
  • D. P. Vercauteren,
  • A. V. Larin

摘要

New types of Pd models in agreement with experiment after H2 treatment at 400 K have been generated using periodic DFT calculations on anatase (101) and (001) facets. The catalytic activity of flat Pd species as well as of Pd monolayers exceeds the one of single Pd atoms in reverse water gas shift (rWGS) reaction. Similar geometries of Au, Ag, Pt, Rh, and Ru monolayers on the anatase (101) facet and of Pt, Rh, and Ru monolayers on the (001) facet have been tested with respect to their stabilities. The heterogeneity induced in the Pd monolayers by contact with the Ti or O atoms of the oxide support is shown via the analyses of CO, H2O, and NH3 adsorption energies. The influence of the different geometries of Pd monolayers at both facets has been checked for the rWGS and WGS reaction steps, and for CH4, H2O, and NH3 dissociation. The potential impact of water dissociation on the kinetics of WGS reaction has been discussed.