Application of density functional theory and photoelectron spectra to the adsorption and reaction of H2S on Si (100)

Tsung Fan Teng, Chun Yi Chou, Wei Hsiu Hung, Jyh Chiang Jiang*

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

6 引文 斯高帕斯(Scopus)

摘要

The adsorption and reaction of H2S on a Si(100) surface were investigated using density functional theory (DFT) and X-ray photoelectron spectra (XPS). The decomposition of H2S results in the formation of S adatoms via a HS species. We propose four reaction paths for the decomposition of adsorbed H2S; the corresponding structural conformations of H 2S, HS, and S species are presented. The density of states and electron density difference were utilized to illustrate the interaction between S-containing species and surface Si atoms. The interaction of the surface Si atom and the H atom of H2S facilitates the decomposition of adsorbed H2S. The assignments of XPS data are correlated with the proposed intermediates during the thermal decomposition of H2S.

原文英語
頁(從 - 到)19203-19209
頁數7
期刊Journal of Physical Chemistry C
115
發行號39
DOIs
出版狀態已發佈 - 2011 十月 6

ASJC Scopus subject areas

  • 電子、光磁材料
  • 能源(全部)
  • 物理與理論化學
  • 表面、塗料和薄膜

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