title: Application of dual descriptor to understand the activity of C u/Z r O2catalysts in the water gas shift reaction.
abstract: 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.
authors.affiliation: Facultad de Ingeniería, Universidad Finis Terrae, Av. Pedro de Valdivia, 1509, Providencia, Santiago, Chile. lceron@uft.cl.|Nucleus Millennium Chemical Processes and Catalysis (CPC), Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Casilla 306, Correo 22, Santiago, Chile. lceron@uft.cl.
authors.forename: María Luisa
authors.initials: ML
authors.lastname: Cerón
authors.affiliation: Laboratoire de Sorbonne Universités, UPMC Univ Paris 06, CNRS, Laboratoire de Chimie Théorique CC 137 - 4, place Jussieu F. 75252, Paris, Cedex 05, France.|Institut Universitaire de France, Paris, France.
authors.forename: Mònica
authors.initials: M
authors.lastname: Calatayud
keywords: Dual descriptor; Heterogenous catalysis; Hydrogen production; WGS; Z r O 2