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

研究成果: 雜誌貢獻文章同行評審

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

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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