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.
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