Adsorption configurations and energetics of BCl x (x = 0-3) on TiO 2 anatase (101) and rutile (110) surfaces

Jee Gong Chang*, Jenghan Wang, M. C. Lin

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

22 引文 斯高帕斯(Scopus)

摘要

This study investigates the adsorption and reactions of boron trichloride and its fragments (BCl x) on the TiO 2 anatase (101) and rutile (110) surfaces by first-principles calculations. The results show that the possible absorbates on the TiO 2 anatase and rutile surfaces are very similar. The single- and double-site adsorption configurations are found for both anatase and rutile surfaces. The particular adsorbate feature on the anatase surface is its in-plane double-site adsorption by Ti and O from its sawtooth surface. The potential energy surface shows that BCl 3 can be adsorbed on the O site for both the anantase and rutile surfaces and the most of the BCl x reaction on both anatase and rutile surfaces are endothermic, except for the dissociative reaction on the rutile surface. The energy levels of the BCl x reactions between the anatase and rutile surfaces show that the rutile surface has lower energy levels than those of anatase surface. This result reveals that the BCl x dissociative adsorption more easily occurs on rutile surface than on anatase surface.

原文英語
頁(從 - 到)6746-6754
頁數9
期刊Journal of Physical Chemistry A
111
發行號29
DOIs
出版狀態已發佈 - 2007 七月 26

ASJC Scopus subject areas

  • 物理與理論化學

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