標題: The adsorption and reactions of SiClx (x=0-4) on hydroxylated TiO2 anatase (101) surface: A computational study on the functionalization of titania with Cl2Si(O)O adsorbate
作者: Huang, Wen-Fei
Chen, Hsin-Tsung
Lin, M. C.
應用化學系分子科學碩博班
Institute of Molecular science
關鍵字: SiClx adsorption;Hydroxylated TiO2;Density functional theory
公開日期: 1-一月-1970
摘要: "The adsorption and reactions of the SiClx (x = 0-4) on the hydroxylated TiO2 anatase (101) surface have been investigated by using periodic density functional theory calculations in conjunction with the projected augmented wave (PAW) approach. The adsorption and reactions tend to occur more readily on the 'O-w' site derived from water than the 'O-s' site from TiO2 as revealed by the potential energy profiles and adsorption energies. The stepwise reactions of SiClx can be achieved by dehydrochlorination taking place by three paths: Ow-path, cross-path, and O-s-path. The Ow-path is the lowest energy path, in which Cl3Si-O-w(a) and Cl2Si-(O-w)O-w(a) are the main products formed by spontaneous reactions. The ready formation and the high stability of Cl2Si-(O-w)O-w(a) suggest that it can be employed as a molecular linker for Si and other semiconductor quantum dot growth on titania through its high reactivity towards SiHx radicals and metal alkyls, respectively. (C) 2012 Elsevier B.V. All rights reserved."
URI: http://hdl.handle.net/11536/16739
ISSN: 2210-271X
期刊: COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume: 993
Issue: 
結束頁: 45
顯示於類別:期刊論文


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