https://scholars.lib.ntu.edu.tw/handle/123456789/623473
標題: | First-principles study on sum-frequency generation spectroscopy of methanol adsorbed on TiO2(110) surface: Effects of substrate and molecular coverages | 作者: | Shen Z. CHIH-KAI LIN Zhu C. Lin S.H. |
公開日期: | 2019 | 卷: | 150 | 期: | 18 | 起(迄)頁: | 184112 | 來源出版物: | Journal of Chemical Physics | 摘要: | In this work, starting from the general theory of sum-frequency generation (SFG), we proposed a computational strategy utilizing density functional theory with periodic boundary conditions to simulate the vibrational SFG of molecules/solid surface adsorption system. The method has been applied to the CH3OH/TiO2(110) system successfully. Compared with the isolated molecule model, our theoretical calculations showed that the TiO2 substrate can significantly alter the second-order susceptibilities of a methanol molecule which is directly related to the SFG intensity. In addition, the SFG spectra have obvious changes while the methanol coverage increases, especially for the OH vibration peaks. Our theoretical spectra agree reasonably well with experimental measurements at 1 ML coverage, and an interesting peak which is absent in the theoretical spectra is tentatively assigned to some CH3 stretch vibration of methanol adsorbed on the oxygen vacancy of TiO2. ? 2019 Author(s). |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85065778161&doi=10.1063%2f1.5088885&partnerID=40&md5=bc0b31af752c92cb9aab9060f483a653 https://scholars.lib.ntu.edu.tw/handle/123456789/623473 |
DOI: | 10.1063/1.5088885 | SDG/關鍵字: | Calculations; Computation theory; Interferometry; Methanol; Molecules; Titanium dioxide; Computational strategy; First-principles study; Periodic boundary conditions; Second-order susceptibility; Sum frequency generation; Sum-frequency generation spectroscopy; Theoretical calculations; Theoretical spectra; Density functional theory |
顯示於: | 化學系 |
在 IR 系統中的文件,除了特別指名其著作權條款之外,均受到著作權保護,並且保留所有的權利。