Document Detail


Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study.
MedLine Citation:
PMID:  23377895     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
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 che - mical potential (μ), charge transfer ([Formula: see text]) and molecular hardness (η). We have found that the most preferred surface is tetragonal zirconia (tZrO (2)) indicating also that low charge transfer systems will generate less stable intermediates, that will allow to facilitate desorption process.
Authors:
María Luisa Cerón; Barbara Herrera; Paulo Araya; Francisco Gracia; Alejandro Toro-Labbé
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-2-2
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2013 Feb 
Date Detail:
Created Date:  2013-2-4     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
CIMAT, Laboratorio de Catálisis, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, 8320000, Santiago, Chile.
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