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Surface structure and stability of MoSx model clusters.

Xiao-Dong Wen1, Tao Zeng, Yong-Wang Li

  • 1State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, P. R. China.

The Journal of Physical Chemistry. B
|July 21, 2006
PubMed
Summary
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Density functional theory (DFT) computations reveal stable molybdenum sulfide (MoSx) cluster structures. Sulfur coverage significantly impacts stability, with specific configurations favored under varying sulfidation conditions.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Surface Science

Background:

  • Molybdenum sulfide (MoSx) clusters are crucial in catalysis.
  • Understanding their structure and stability is key to optimizing performance.
  • Sulfur coverage is a critical factor influencing MoSx properties.

Purpose of the Study:

  • To investigate the structure and stability of MoSx clusters.
  • To determine the effect of varying sulfur coverage on both Mo and S edges.
  • To identify stable MoSx structures under different sulfidation conditions.

Main Methods:

  • Density functional theory (DFT) computations were employed.
  • Calculations focused on energy changes associated with adding/deleting sulfur.
  • Free energies were computed across a range of H2S/H2 ratios.

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Main Results:

  • Adding sulfur to the Mo edge is consistently exothermic.
  • Sulfur removal from the S edge shows varied energy profiles based on coverage.
  • Stable MoSx structures were identified at 33% and 50% Mo edge coverage, and 67% S edge coverage.
  • Under high sulfidation, Mo-edge rich structures are more stable, aligning with experimental observations.

Conclusions:

  • Sulfur coverage dictates the stability of MoSx clusters.
  • DFT provides accurate predictions for MoSx structural preferences.
  • Computational findings are consistent with scanning tunneling microscopy observations.