期刊論文
| 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 | en |
| 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 | 是 |
| 國別 | GBR |
| 公開徵稿 | |
| 出版型式 | ,紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/107121 ) |