Аннотация:The structure and catalytic activity of Pd monolayers versus single Pd atoms were studied for the reverse water-gas shift reaction (rWGSR) at the anatase (101) and (001) facets for which Pd flat fragments have been observed experimentally. Thermodynamic and partial kinetic analyses of five steps of the rWGSR scheme were considered on the two facets. The projected density of states for the d-orbitals of single Pd atoms of the (101) facet of a-TiO2 are compared to the ones for Pd atoms in both monolayers at (101) and (001) facets to interpret the different activity of Pd. The low activity of single Pd atoms is probably related to the (001) facet, while Pd monolayer partic-ipates at the (101) one owing to its heterogeneity induced by the support.
