Cerón, María LuisaCalatayud, Mónica2021-12-212021-12-212017Journal of Molecular Modeling, Vol. 23, N° 24 (2017) p. 1-8.1610-2940https://hdl.handle.net/20.500.12254/2174A 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 Cuon both zirconia phases. It was found that the formation of carbonates in the Cu supported on tetragonal zirconia dehydrogenates consistently with experimental results.enAtribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)Dual descriptorZrO2Heterogenous catalysisWGSHydrogen productionArtículohttps://orcid.org/0000-0001-8662-8189https://doi.org/10.1007/s00894-016-3183-x0948-5023