A density functional theory study of the hydrogenolysis and elimination reactions of C2H5SH on the catalytically active (100) edge of 2H MoS2

T. Todorova, R. Prins, T. Weber

    Research output: Contribution to journalArticleAcademicpeer-review

    38 Citations (Scopus)
    1 Downloads (Pure)

    Abstract

    The breaking of the CS bond in C2H5SH on the catalytically active (100) edge of 2H-MoS2 was studied by means of density functional theory. Two reactions of C2H5SH were investigated: hydrogenolysis to ethane and elimination to ethane, with H2S as second product in both cases. The adsorption geometry, involving a hydrogen atom of the methyl group of C2H5SH, conducted reactions to more strongly bound surface intermediate states. The CS bond breaking resulting in ethane formation proceeds with a lower energy barrier than in ethene formation when the energy of the barriers for desorption of the products from the surface is compared relative to the molecularly adsorbed C2H5SH state.
    Original languageEnglish
    Pages (from-to)109-117
    Number of pages9
    JournalJournal of Catalysis
    Volume246
    Issue number1
    DOIs
    Publication statusPublished - 2007

    Fingerprint Dive into the research topics of 'A density functional theory study of the hydrogenolysis and elimination reactions of C2H5SH on the catalytically active (100) edge of 2H MoS2'. Together they form a unique fingerprint.

    Cite this