English  |  正體中文  |  简体中文  |  Items with full text/Total items : 49378/84106 (59%)
Visitors : 7380051      Online Users : 70
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
Scope Tips:
  • please add "double quotation mark" for query phrases to get precise results
  • please goto advance search for comprehansive author search
  • Adv. Search
    HomeLoginUploadHelpAboutAdminister Goto mobile version
    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/111892


    Title: Water effect on band alignment of GaP: A theoretical insight into pyridinium catalyzed CO2 reduction
    Authors: Xue-Ting Fan, Mei Jia, Ming-Hsien Lee, Jun Cheng*
    Keywords: Band alignment;GaP;Pyridinium;CO2 reduction;DFT
    Date: 201109
    Issue Date: 2017-10-31 02:10:41 (UTC+8)
    Abstract: GaP has been shown to have good photo-catalytic activity in pyridinium catalyzed CO2 reduction. The photo-excited electrons in the conduction band of GaP should have a sufficient reduction potential to drive the reduction of pyridinium and CO2. In this work, we have studied water adsorption on the GaP surface using density functional theory calculations, and its effect on the band alignment. Our calculations have shown that there are surface states present near the band edges due to unsaturated dangling bonds, and water adsorption can remove these states partially or almost completely depending on the adsorption states of water. More importantly, we have found that water adsorption has considerable effects on the band alignment, shifting up the band positions by up to 0.5 eV compared to the bare surface. The computed level of the conduction band with the adsorption of water is rather close to the reduction level of pyridinium ions, thus suggesting that photo-excited electrons are thermodynamically possible to reduce pyridinium to pyridinyl radicals that further help CO2 reduction.
    Relation: Journal of Energy Chemistry, Volume 725, 25 November 2017, Pages 217-226
    Appears in Collections:[物理學系暨研究所] 期刊論文

    Files in This Item:

    There are no files associated with this item.

    All items in 機構典藏 are protected by copyright, with all rights reserved.


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