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Related Concept Videos

Catalysis02:50

Catalysis

31.0K
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 Benzene to Cyclohexane: Catalytic Hydrogenation01:28

Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation

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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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Reduction of Alkenes: Catalytic Hydrogenation02:13

Reduction of Alkenes: Catalytic Hydrogenation

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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...
14.5K
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation02:24

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

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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 Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

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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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Oxidation of Alkenes: Syn Dihydroxylation with Potassium Permanganate02:21

Oxidation of Alkenes: Syn Dihydroxylation with Potassium Permanganate

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Alkenes can be dihydroxylated using potassium permanganate.  The method encompasses the reaction of an alkene with a cold, dilute solution of potassium permanganate under basic conditions to form a cis-diol along with a brown precipitate of manganese dioxide.
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Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
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Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

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Nitrogen-doped C60 as a robust catalyst for CO oxidation.

I-Hsiang Lin1, Yu-Huan Lu1, Hsin-Tsung Chen1

  • 1Department of Chemistry, Chung Yuan Christian University, Chungli District, Taoyuan City, 32023, Taiwan.

Journal of Computational Chemistry
|July 5, 2017
PubMed
Summary

Nitrogen-doped C59N fullerene efficiently activates oxygen and catalyzes carbon monoxide (CO) oxidation to carbon dioxide (CO2) via a two-step Eley-Rideal mechanism, offering insights for designing advanced carbon catalysts.

Keywords:
CO oxidationEley-Rideal mechanismfirst-principles calculationsnitrogen-doped C60 fullerene

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Area of Science:

  • Computational chemistry
  • Materials science
  • Catalysis

Background:

  • Nitrogen-doped fullerenes are promising materials for catalysis.
  • Understanding the mechanisms of oxygen activation and CO oxidation is crucial for developing efficient catalysts.

Purpose of the Study:

  • To investigate the O2 activation and CO oxidation on nitrogen-doped C59N fullerene.
  • To elucidate the catalytic mechanism using theoretical calculations.
  • To explore the potential of nitrogen-doped fullerenes as catalysts.

Main Methods:

  • First-principles calculations
  • Ab initio molecular dynamics (AIMD) simulations

Main Results:

  • C59N fullerene effectively activates O2, forming superoxide species.
  • CO oxidation to CO2 proceeds via a two-step Eley-Rideal mechanism with a low activation barrier (0.20 eV).
  • The catalytic cycle is energetically favorable, and a second CO oxidation occurs without an energy barrier.

Conclusions:

  • Nitrogen-doped C59N fullerene acts as an effective catalyst for CO oxidation.
  • The study provides theoretical insights for designing advanced carbon-based catalysts.
  • The findings support the use of nitrogen-doped fullerenes in catalytic applications.