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Adsorption Thermodynamics of Sulfur- and Nitrogen-containing Molecules on NiMoS: A DFT Study

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Detailed adsorption thermodynamic data of organosulfur and organonitrogen molecules on NiMoS hydrotreating catalyst active sites were studied by density-functional theory (DFT) calculations. Initially, the adsorption of the molecules on the NiMoS edge surface is studied, and the most stable configuration for each molecule is identified. The changes in electronic energy and zero point vibrational energy upon the adsorption of different molecules on the NiMoS surface are calculated. The contribution of adsorbed molecules, as well as gas phase molecules, to changes in entropy and C p values are obtained by calculating vibrational frequencies of adsorbed and free molecules. With these data, the changes in enthalpy, entropy, and free energy due to the adsorption on the NiMoS edge surface at different temperatures are determined. These data can be used to estimate the relative surface coverage of each type of species at different reaction conditions.

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Authors and Affiliations

  1. Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta, T6G 2G6, Canada

    Mingyong Sun & Alan E. Nelson

  2. Edmonton Research Centre, Syncrude Canada Ltd., Edmonton, Alberta, T6N 1H4, Canada

    John Adjaye

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  1. Mingyong Sun
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  2. Alan E. Nelson
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  3. John Adjaye
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Correspondence to Alan E. Nelson.

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Sun, M., Nelson, A.E. & Adjaye, J. Adsorption Thermodynamics of Sulfur- and Nitrogen-containing Molecules on NiMoS: A DFT Study. Catal Lett 109, 133–138 (2006). https://doi.org/10.1007/s10562-006-0069-z

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  • DOI: https://doi.org/10.1007/s10562-006-0069-z

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