title: Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study.
abstract: We present a theoretical study of the water gas shift reaction taking place on zirconia surfaces modeled by monoclinic and tetragonal clusters. In order to understand the charge transfer between the active species, in this work we analyze the influence of the geometry of monoclinic and tetragonal zirconia using reactivity descriptors such as electronic chemical potential (μ), charge transfer (ΔN) and molecular hardness (η). We have found that the most preferred surface is tetragonal zirconia (tZrO2) indicating also that low charge transfer systems will generate less stable intermediates, that will allow to facilitate desorption process.
authors: CIMAT, Laboratorio de Catálisis, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, 8320000, Santiago, Chile.
authors: María Luisa
authors: ML
authors: Cerón
authors: Barbara
authors: B
authors: Herrera
authors: Paulo
authors: P
authors: Araya
authors: Francisco
authors: F
authors: Gracia
authors: Alejandro
authors: A
authors: Toro-Labbé
mesh_terms: D005740:Gases / Q000737:chemistry*; D008962:Models, Theoretical; D014867:Water / Q000737:chemistry*; D015040:Zirconium / Q000737:chemistry*
chemical_list: D005740:Gases; D014867:Water; D015040:Zirconium; C028541:zirconium oxide
references: Science. 1955 Feb 11;121(3137):207-8
references: 17774721
references: Annu Rev Phys Chem. 1995;46:701-28
references: 24341393
references: J Mol Model. 2009 Apr;15(4):405-10
references: 19066997
references: J Phys Condens Matter. 2009 Dec 2;21(48):485404
references: 21832518
references: Chem Rev. 2003 May;103(5):1793-873
references: 12744694