English  |  正體中文  |  简体中文  |  全文筆數/總筆數 : 51296/86402 (59%)
造訪人次 : 8166787      線上人數 : 84
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
搜尋範圍 查詢小技巧:
  • 您可在西文檢索詞彙前後加上"雙引號",以獲取較精準的檢索結果
  • 若欲以作者姓名搜尋,建議至進階搜尋限定作者欄位,可獲得較完整資料
  • 進階搜尋
    請使用永久網址來引用或連結此文件: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/107121


    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 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.
    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

    文件中的檔案:

    檔案 描述 大小格式瀏覽次數
    A novel theoretical study of thermally-induced reaction and vibration dynamics of methanol dissociative adsorption onto a Si(001) surface.pdf2107KbAdobe PDF0檢視/開啟
    index.html0KbHTML56檢視/開啟

    在機構典藏中所有的資料項目都受到原著作權保護.

    TAIR相關文章

    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library & TKU Library IR teams. Copyright ©   - 回饋