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Precipitation and coprecipitation methods can be used to separate a mixture of ions in a solution. In qualitative inorganic analysis, ions that form sparingly soluble precipitates with the same reagent are separated based on the differences in solubility products. For example, consider the separation of Cu(II) and Fe(II) ions by precipitation as insoluble sulfides. First, copper(II) sulfide is precipitated by the addition of acidic H2S, where the dissociation of H2S is suppressed. Adding H2S...
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CO mediated structural engineering coupled with Cu/Co bimetallic doping for enhanced hydrodesulfurization

Xinzhuo Wang1, Ruiqi Wu1, Ning Liu1

  • 1College of Environmental and Science Engineering, Beijing University of Technology, Beijing 100124, China.

Journal of Hazardous Materials
|October 28, 2025
PubMed
Summary

This study engineered Cu/Co bimetallic catalysts for enhanced thiophene hydrodesulfurization (HDS). The CO-mediated structural modification significantly boosted catalyst activity and reaction rates, offering a new approach for HDS catalyst design.

Keywords:
AIMD and DFTBimetallic dopingCO in situ regulationHydrodesulfurization (HDS)MoS(2) basal plane activation

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Area of Science:

  • Materials Science
  • Catalysis
  • Chemical Engineering

Background:

  • Hydrodesulfurization (HDS) is crucial for removing sulfur from fuels.
  • Molybdenum disulfide (MoS2)-based catalysts are widely studied for HDS.
  • Optimizing the basal plane activity of MoS2 catalysts remains a challenge.

Purpose of the Study:

  • To develop an effective strategy for modulating the basal plane activity of Cu/Co-doped MoS2-C catalysts.
  • To enhance the hydrodesulfurization (HDS) performance of MoS2-based catalysts.
  • To elucidate the structure-activity relationship and reaction mechanism.

Main Methods:

  • CO molecule-mediated structural engineering.
  • Cu/Co bimetallic synergistic doping.
  • Ab initio molecular dynamics (AIMD) and density functional theory (DFT) calculations.
  • Microkinetic analysis.

Main Results:

  • Achieved 96% thiophene HDS activity with a 2.6-fold increase in reaction rate.
  • Significantly enhanced sulfur vacancy (SV) concentration and 1T phase proportion (70%) in MoS2 basal planes.
  • DFT calculations revealed facilitated sulfur removal and reduced energy barriers for H2 dissociation and SV formation.
  • Microkinetic analysis indicated the predominance of the hydrogenation pathway (HYD).

Conclusions:

  • CO-mediated structural engineering coupled with Cu/Co doping is an effective strategy for enhancing MoS2 catalyst performance.
  • The enhanced activity is attributed to increased SVs, higher 1T phase proportion, and optimized reaction pathways.
  • This work provides valuable insights for designing advanced MoS2-based HDS catalysts.