Literature DB >> 28120119

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

María Luisa Cerón1,2, Mònica Calatayud3,4.   

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.

Entities:  

Keywords:  Dual descriptor; Heterogenous catalysis; Hydrogen production; WGS; Z r O 2

Year:  2017        PMID： 28120119     DOI： 10.1007/s00894-016-3183-x

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  25 in total

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10.  Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor.

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