期刊論文

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
ISSN 2046-2069
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