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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/107121


    Title: A novel theoretical study of thermally-induced reaction and vibration dynamics of methanol dissociative adsorption onto a Si(001) surface
    Authors: Yung Ting Lee;Jyh Shing Lin
    Keywords: Si(001);DFT;Auto-correlation function;Methanol
    Date: 2015-12-24
    Issue Date: 2016-08-15
    Publisher: Royal Society of Chemistry
    Abstract: The thermally-induced reaction and vibration dynamics of methanol (CH3OH(g)) dissociative adsorption
    onto a Si(001) surface have been studied by combining density functional theory (DFT)-based molecular
    dynamics (DFTMD) simulations with a molecular adsorption sampling scheme and a wavelet transform
    for investigating the reaction pathways and corresponding vibrational spectra. Based on the simulated
    results, CH3OH(g) firstly approaches the Si(001) surface to interact with the buckled-down Si atom at
    temperatures from 100 K to 300 K, and then the O–H bond of CH3OH(ads) breaks within 10 picoseconds
    only at 300 K due to the elongation of the O–H bond. Furthermore, the time-resolved vibrational
    spectrum constructed by a wavelet transform of the structural coordinate auto-correlation function
    (WT-SCAF) illustrates that the O–H stretching mode of CH3OH(ads) shifts to below 3400 cm1 when the
    H atom of the O–H bond is closer to the buckled-up Si atom of the adjacent dimers. This is due to the
    fact that the noticeable attractive force between the H atom of the O–H bond and the dangling bond at
    the buckled-up Si atom of the adjacent dimers prompts the O–H bond to break and then leads to both
    CH3O and H species adsorbed on the buckled-down and buckled-up Si atoms, respectively.
    Relation: RSC Advances 2016(6), p.1491-1502
    DOI: 10.1039/c5ra22759c
    Appears in Collections:[化學學系暨研究所] 期刊論文

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