Catalytic pathways identification for partial oxidation of methanol on copper-zinc catalysts: CH3OH + 1/2O2 ↔ CO2 + 2H2

Yu Chuan Lin, L. T. Fan, Shahram Shafie, Keith L. Hohn, B. Bertók, F. Friedler

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Much effort has been spent to investigate catalytic generation of hydrogen from methanol partial oxidation (MPO) in light of its practical and theoretical importance. Nevertheless, relatively little has been done to gain in-depth understanding of the catalytic mechanisms or pathways of MPO. The exploration of pathways of any catalytic reaction can be greatly facilitated by exhaustively generating at the outset stoichiometrically feasible and independent catalytic mechanisms or pathways (IPi-' s) from a set of plausible elementary reactions by means of our graph-theoretic method based on P-graphs (process graphs). The method is implemented by resorting to the combinatorial algorithms derived from the two sets of rigorously stated axioms on the basis of the mass-conservation law and stoichiometric principle. In the current work, a set of 13 plausible elementary reactions has been proposed for MPO from which six IPi's have been generated in less than 1 s with a PC (Pentium 4, CPU 3.06 GHz, and 1 GB RAM). Subsequently, the rate equations of these six IP i's have been derived according to the Langmuir-Hinshelwood-Hougen- Watson (LHHW) formalism. The kinetic constants of the resultant rate equations have been estimated through nonlinear regression of the equations with experimental data. In light of the least-square criterion, IP2 and IP6 are deemed potentially dominant pathways.

Original languageEnglish
Pages (from-to)2523-2527
Number of pages5
JournalIndustrial and Engineering Chemistry Research
Volume47
Issue number8
DOIs
Publication statusPublished - Apr 16 2008

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Methanol
methanol
Zinc
Copper
zinc
catalyst
copper
oxidation
Oxidation
Catalysts
Random access storage
Program processors
Hydrogen
Conservation
hydrogen
kinetics
Kinetics
rate
method

ASJC Scopus subject areas

  • Polymers and Plastics
  • Environmental Science(all)
  • Chemical Engineering (miscellaneous)

Cite this

Catalytic pathways identification for partial oxidation of methanol on copper-zinc catalysts : CH3OH + 1/2O2 ↔ CO2 + 2H2. / Lin, Yu Chuan; Fan, L. T.; Shafie, Shahram; Hohn, Keith L.; Bertók, B.; Friedler, F.

In: Industrial and Engineering Chemistry Research, Vol. 47, No. 8, 16.04.2008, p. 2523-2527.

Research output: Contribution to journalArticle

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