Application of dual descriptor to understand the activity of C u/Z r O 2 catalysts in the water gas shift reaction.

A comparative theoretical study applying Dual Descriptor has been performed using Water Gas Shift reaction, catalyzed by copper supported on monoclinic and tetragonal zirconia. The Dual Descriptor and thermodynamic considerations were used to understand the structural effects that occur in the reaction when it is catalyzed by C u on both zirconia phases. It was found that the formation of carbonates in the C u supported on tetragonal zirconia dehydrogenates consistently with experimental results.