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  • 1
    Electronic Resource
    Electronic Resource
    Hydrogenation of acetylene–ethylene mixtures on Pd catalysts: study of the surface mechanism by computational approaches. Metal dispersion and catalytic activity (2000)
    Springer
    Theoretical chemistry accounts 104 (2000), S. 302-311 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Time-dependent Monte Carlo ; Acetylene-ethylene mixture hydrogenation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. The hydrogenation mechanism of acetylene–ethylene mixtures on Pd catalysts under different experimental conditions was studied by employing a time-dependent Monte Carlo approach set to use a fixed series of event probabilities. The dependence of the catalyst activity and selectivity on the sizes of the metal particles was simulated at microscopic level and the results, also refined by fitting procedures, suggested proper explanations for the apparent nonuniformity of the related experimental findings. The use of the steric hindrance parameter of the surface species and the available surface energy on the metallic catalyst sites was decisive for reproducing the experimental results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140000123
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Kinetic study of 1,5-cyclooctadiene hydro-isomerization on Pd/pumice catalysts (1998)
    Springer
    Catalysis letters 52 (1998), S. 73-79 
    Details
    ISSN: 1572-879X
    Keywords: 1,4-cyclooctadiene synthesis ; hydro-isomerization reactions ; kinetics studies ; Pd/pumice catalysts
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A new route for obtaining 1,4-cyclooctadiene by catalytic isomerization of 1,5-cyclooctadiene at low temperature in presence of H2 in a three-phase reactor is presented. Wei, Prater and Silvestri methods are used for the kinetic studies. A comparison of the activity-selectivity patterns of the Pd/pumice catalysts with Pd on silica and Pt and Pd–Pt on pumice catalysts is performed. Although Pt catalysts are not active in the hydro-isomerization of 1,5-cyclooctadiene, the presence of small amount of Pt in Pd/pumice catalysts increases the yield to 1,4-cyclooctadiene. Besides the catalyst characteristics, temperature and H2 pressure influence the production of 1,4-cyclooctadiene. A mechanism of the process is proposed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1019011201558
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Monte-Carlo model for the hydrogenation of alkenes on metal catalyst (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 396-403 
    Details
    ISSN: 0192-8651
    Keywords: Monte-Carlo simulation ; catalytic processes ; stochastic kinetic model ; solid surfaces ; graphic representation ; catalysis by metal ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A Monte-Carlo model for the simulation of alkene hydrogenation on metallic catalysts has been developed and implemented in Fortran language. We describe the model employed for ethylene hydrogenation on platinum and show the flow chart of the program. Computational characteristics such as number of necessary calculations to reach steady state, running times on different platforms, and effect of the size of the catalyst matrix, are presented. Good correlation between simulated and experimental data was observed. A subroutine allows for visual observation of the reaction. This approach is very useful for obtaining a personal impression of the important factors governing the reaction. By using this example the advantages of Monte-Carlo simulation to test the level of understanding of catalytic phenomena are discussed.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 396-403, 1998
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 4
    Electronic Resource
    Electronic Resource
    A study of dimethyltin(IV)-L-cysteinate in aqueous solution (1988)
    New York, NY [u.a.] : Wiley-Blackwell
    Applied Organometallic Chemistry 2 (1988), S. 417-425 
    Details
    ISSN: 0268-2605
    Keywords: organotin ; cysteinate ; murine P-388 leukaemia ; infrared spectra ; NMR spectra ; Mössbauer spectra ; structures ; Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The in vivo activity of some R2Sn-L-cysteinate complexes (R = Me, Et, n-Bu) against murine P-388 leukaemia has been tested. Only the Et2Sn(IV) complex showed a marginal positive effect. Trigonal bipyramidal tin environments with two carbon (R) atoms and the sulfur atom in the equatorial plane and oxygen (carboxylate) and nitrogen (NH2) in apical positions have been proposed for the solid compexes (R = Me, Et, n-Bu, Ph) on the basis of experimental Mössbauer parameters and infrared (IR) data. Aqueous solutions of the Me2Sn—L-cysteinate have been studied by IR, 1H NMR and 119Sn Mössbauer spectroscopy (in frozen solution) at different pH values to identify the Me2Sn(IV) species present. At pH 〉 2 the dimethyltin aquocation is complexed by the ionized sulfhydryl group of L-cysteine to form a five-coordinated species. With increasing pH values, NH3+ is deprotonated and a chelate is proposed with both the sulfhydryl and the amino group bonded to tin, one water molecule or (at still higher pH values) one hydroxyl ion occupying the fifth coordination site of a trigonal bipyramid around tin. Finally at pH 〉 10 the NH2 group is substituted by a hydroxyl ion.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aoc.590020503
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    Paper (German National Licenses)
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