淡江大學機構典藏:Item 987654321/107121
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    題名: A novel theoretical study of thermally-induced reaction and vibration dynamics of methanol dissociative adsorption onto a Si(001) surface
    作者: Yung Ting Lee;Jyh Shing Lin
    關鍵詞: Si(001);DFT;Auto-correlation function;Methanol
    日期: 2015-12-24
    上傳時間: 2016-08-15
    出版者: Royal Society of Chemistry
    摘要: 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 cm−1 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.
    關聯: RSC Advances 2016(6), p.1491-1502
    DOI: 10.1039/c5ra22759c
    顯示於類別:[化學學系暨研究所] 期刊論文

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