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    National Tsing Hua University Institutional Repository > 理學院 > 化學系 > 期刊論文 >  Thermal decomposition of HSCH2CH2OH on Cu(111) : Identification and adsorption geometry of surface intermediates

    Please use this identifier to cite or link to this item: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/57276

    Title: Thermal decomposition of HSCH2CH2OH on Cu(111) : Identification and adsorption geometry of surface intermediates
    Authors: KUO Kuan-Hung;SHIH Jain-Jung;LIAO Yung-Hsuan;FU Tao-Wei;FAN Liang-Jen;YANG Yaw-Wen;LIN Jong-Liang
    教師: 楊耀文
    Date: 2004
    Publisher: American Chemical Society
    Relation: JOURNAL OF PHYSICAL CHEMISTRY B, ACS American Chemical Society, Volume 109, Issue 11, MAR 24 2005, Pages 5055-5059
    Keywords: photoelectron
    Thermal decomposition
    Abstract: X-ray photoelectron spectroscopy has been employed to study the surface intermediates from the thermal decomposition of HSCH2CH2OH on Cu( 111) at elevated temperatures. On the basis of the changes of the core-level binding energies of C, O, and S as a function of temperature, it is found that HSCH2CH2OH decomposes sequentially to form -SCH2CH2OH and -SCH2CH2O-. Theoretical calculations based on density functional theory for an unreconstructed one-layer copper surface suggest that -SCH2CH2OH is preferentially bonded at a 3-fold hollow site, with an adsorption energy lower than the cases at bridging and atop sites by 15.6 and 47.5 kcal.mol-1, respectively. Other structural characteristics for the energy-optimized geometry includes the tilted C-S bond (14.1° with respect to the surface normal), the C-C bond titled toward a bridging site, and the C-O bond pointed toward the surface. In the case of -SCH2CH2O- on Cu(111), the calculations suggest that the most probable geometry of the adsorbate has its S and O bonded at hollow and bridging sites, respectively. With respect to the surface normal, the angles of the S-C and 0-C are 27.9 and 34.0°.
    URI: http://pubs.acs.org/
    Appears in Collections:[化學系] 期刊論文

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