教師資料查詢 | 類別: 期刊論文 | 教師: 林志興 LIN, JYH-SHING (瀏覽個人網頁)

標題:A novel theoretical study of thermally-induced reaction and vibration dynamics of methanol dissociative adsorption onto a Si(001) surface
學年104
學期1
出版(發表)日期2015/12/24
作品名稱A novel theoretical study of thermally-induced reaction and vibration dynamics of methanol dissociative adsorption onto a Si(001) surface
作品名稱(其他語言)
著者Yung Ting Lee; Jyh Shing Lin
單位
出版者
著錄名稱、卷期、頁數RSC Advances 2016(6), p.1491-1502
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.
關鍵字Si(001);DFT;Auto-correlation function;Methanol
語言英文
ISSN2046-2069
期刊性質國外
收錄於SCI;
產學合作
通訊作者Jyh Shing Lin
審稿制度
國別英國
公開徵稿
出版型式,紙本
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