Density functional theory study on water-gas-shift reaction over molybdenum disulfide

X. R. Shi, Shengguang Wang, J. Hu, H. Wang, Y. Y. Chen, Z. F. Qin, J. G. Wang

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Density functional theory calculations have been carried out to investigate the adsorption of reaction intermediates appearing during water-gas-shift reaction at the sulfur covered MoS2 (1 0 0)surfaces, Mo-termination with 37.5% S coverage and S-termination with 50% S coverage using periodic slabs. The pathway for water-gas-shift reaction on both terminations has been carefully studied where the most favorable reaction path precedes the redox mechanism, namely the reaction takes place as follows: CO + H2O --> CO + OH + H --> CO + O + 2H --> CO2 + H-2. The most likely reaction candidates for the formate species HCOO formation is the surface CO2 reaction with H as a side reaction of CO2 desorption on S-termination with 50% S coverage. The formed HCOO species will react further with adsorbed hydrogen yielding H2COO followed by breaking its C-O bond to form the surface CH2O and O species.
Original languageEnglish
JournalApplied Catalysis A: General
Issue number1
Pages (from-to)62-70
Publication statusPublished - 2009


  • DFT studies
  • Molybdenum disulfide
  • Water-gas-shift reaction

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