標題: Computational Investigation of the Adsorption and Reactions of SiHx (x=0-4) on TiO2 Anatase (101) and Rutile (110) Surfaces
作者: Huang, Wen-Fei
Chen, Hsin-Tsung
Lin, M. C.
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
關鍵字: titanium dioxide;gas-surface reactions;SiHx decomposition;density functional theory
公開日期: 15-Jun-2013
摘要: The adsorption and reactions of the SiHx (x = 0-4) on Titanium dioxide (TiO2) anatase (101) and rutile (110) surfaces have been studied by using periodic density functional theory in conjunction with the projected augmented wave approach. It is found that SiHx (x = 0-4) can form the monodentate, bidentate, or tridentate adsorbates, depending on the value of x. H coadsorption is found to reduce the stability of SiHx adsorption. Hydrogen migration on the TiO2 surfaces is also discussed for elucidation of the SiHx decomposition mechanism. Comparing adsorption energies, energy barriers, and potential energy profiles on the two TiO2 surfaces, the SiHx decomposition can occur more readily on the rutile (110) surface than on the anatase (101) surface. The results may be used for kinetic simulation of Si thin-film deposition and quantum dot preparation on titania by chemical vapor deposition (CVD), plasma enhanced CVD, or catalytically enhanced CVD. (C) 2013 Wiley Periodicals, Inc.
URI: http://dx.doi.org/10.1002/qua.24388
http://hdl.handle.net/11536/21849
ISSN: 0020-7608
DOI: 10.1002/qua.24388
期刊: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume: 113
Issue: 12
起始頁: 1696
結束頁: 1708
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