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Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

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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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Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
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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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Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation02:24

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Introduction
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.
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Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation01:28

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Unlike the easy catalytic hydrogenation of an alkene double bond, hydrogenation of a benzene double bond under similar reaction conditions does not take place easily. For example, in the reduction of stilbene, the benzene ring remains unaffected while the alkene bond gets reduced. Hydrogenation of an alkene double bond is exothermic and a favorable process. In contrast, to hydrogenate the first unsaturated bond of benzene, an energy input is needed; that is, the process is endothermic. This is...
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Chemically modified phosphorene as efficient catalyst for hydrogen evolution reaction.

Yu Gan1, Xiong-Xiong Xue1, Xing-Xing Jiang1

  • 1Hunan Provincial Key Laboratory of Low-Dimensional Structural Physics and Devices, School of Physics and Electronics, Hunan University, Changsha 410082, People's Republic of China.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|September 27, 2019
PubMed
Summary
This summary is machine-generated.

Black phosphorus (phosphorene) shows promise as a non-noble metal catalyst for hydrogen evolution reaction (HER). Chemical modifications can tune its activity, offering a cost-effective pathway for clean hydrogen production.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Electrolysis-produced hydrogen gas is a key alternative to fossil fuels.
  • Non-noble metal catalysts are crucial for reducing hydrogen production costs.
  • Black phosphorus (BP) materials show potential for electrocatalytic hydrogen evolution reaction (HER).

Purpose of the Study:

  • To systematically investigate the HER catalytic performance of monolayer BP (phosphorene).
  • To evaluate the impact of chemical modifications (N/S/C/O doping, NH2/OH adsorption) on phosphorene's catalytic activity.
  • To understand the microscopic mechanisms of active sites in BP-based HER electrocatalysts.

Main Methods:

  • First-principles calculations were employed to study catalytic performance.
  • Analysis of electronic states near the Fermi level was conducted.
  • Comparison of catalytic activity across different sites (armchair, zigzag, plane) and modified structures.

Main Results:

  • Pristine phosphorene exhibits superior catalytic activity at the armchair edge compared to plane and zigzag sites.
  • Chemical modifications significantly influence phosphorene's electronic states near the Fermi level.
  • Heteroatom doping and NH2/OH adsorption enhance catalytic performance on plane and zigzag sites, while slightly reducing it on the armchair edge.

Conclusions:

  • Theoretical insights into the active sites of BP-based electrocatalysts for HER were provided.
  • Chemical modifications offer a strategy to improve catalytic performance, particularly for specific sites.
  • This study aids in the rational design of efficient and cost-effective BP-based HER electrocatalysts.