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Related Concept Videos

Catalysis02:50

Catalysis

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The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
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Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
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Enhanced hydrogen evolution reaction performance on nickel or cobalt doping engineered MoS2: a first-principles

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Non-precious molybdenum disulfide (MoS2) shows potential for hydrogen evolution reaction (HER) catalysis. Doping with nickel (Ni) or cobalt (Co) significantly enhances MoS2

Keywords:
Co dopingMoS2Ni dopingdensity functional theoryhydrogen evolution reaction

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Area of Science:

  • Materials Science
  • Catalysis
  • Computational Chemistry

Background:

  • Molybdenum disulfide (MoS2) is a promising non-precious catalyst for the hydrogen evolution reaction (HER).
  • The inert basal plane (BP) and limited charge transfer hinder MoS2's catalytic performance.
  • Developing efficient HER electrocatalysts is crucial for sustainable hydrogen production.

Purpose of the Study:

  • To systematically investigate the catalytic properties of various MoS2 surface models.
  • To explore the impact of Ni and Co doping on MoS2's HER activity.
  • To identify optimal MoS2 configurations for enhanced hydrogen evolution.

Main Methods:

  • Density functional theory (DFT) calculations were employed.
  • 23 MoS2 surface models, including pristine and doped configurations (Ni, Co) at basal and edge sites, were analyzed.
  • Key parameters such as Gibbs free energy of hydrogen adsorption (ΔGH) and formation energy (Ef) were computed.

Main Results:

  • Pristine MoS2 basal plane exhibits negligible HER activity (ΔGH ≈ +1.99 eV).
  • Ni and Co doping effectively activate both basal and edge MoS2 surfaces.
  • S-edge doped models (S-edge 2Ni-sub and S-edge 3Co-sub) show near-optimal ΔGH values (+0.04 and -0.13 eV) with strong hydrogen adsorption.
  • Negative formation energies indicate favorable synthesis of doped MoS2 catalysts.

Conclusions:

  • Ni and Co doping are effective strategies to enhance MoS2 catalytic activity for HER.
  • The S-edge 2Ni-sub and S-edge 3Co-sub MoS2 models are excellent candidates for efficient and scalable HER electrocatalysts.
  • This study provides valuable insights for designing next-generation non-precious HER catalysts.