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- W2003753041 abstract "Photoemission and first-principles DF calculations were used to study the interaction of thiophene with TiC(001) and Au/TiC(001) surfaces. The adsorption strength of thiophene on TiC(001) is weak, and the molecule desorbs at temperatures below 200 K. The molecule binds to Ti centers of TiC(001) through its sulfur atom with negligible structural perturbations. In spite of the very poor desulfurization performance of TiC(001) or Au(111), a Au/TiC(001) system displays a hydrodesulfurization activity higher than that of conventional Ni/MoSx catalysts. The Au↔TiC(001) interactions induce a polarization of electron density around Au which substantially increases the chemical reactivity of this metal. Au nanoparticles drastically increase the hydrodesulfurization activity of TiC(001) by enhancing the bonding energy of thiophene and by helping in the dissociation of H2 to produce the hydrogen necessary for the hydrogenolysis of C−S bonds and the removal of sulfur. H2 spontaneously dissociates on small two-dimensional clusters of gold in contact with TiC(001). On these systems, the adsorption energy of thiophene is 0.45−0.65 eV larger than that on TiC(001) or Au(111). Thiophene binds in a η5 configuration with a large elongation (∼0.2 Å) of the C−S bonds." @default.
- W2003753041 created "2016-06-24" @default.
- W2003753041 creator A5005598571 @default.
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- W2003753041 date "2009-05-28" @default.
- W2003753041 modified "2023-10-18" @default.
- W2003753041 title "Desulfurization of Thiophene on Au/TiC(001): Au−C Interactions and Charge Polarization" @default.
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- W2003753041 doi "https://doi.org/10.1021/ja901522a" @default.
- W2003753041 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19530731" @default.
- W2003753041 hasPublicationYear "2009" @default.
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