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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 Alkenes: Catalytic Hydrogenation02:13

Reduction of Alkenes: Catalytic Hydrogenation

13.9K
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...
13.9K
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

3.8K
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...
3.8K
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation01:28

Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation

5.6K
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...
5.6K
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation02:24

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

8.9K
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.
8.9K
Hydrogen Bonds00:26

Hydrogen Bonds

129.6K
Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
129.6K

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関連する実験動画

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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分子触媒による水素発生反応:第一原理計算による研究

Samuel Lemay1, Félix Paradis1, Mihaela Cibian1

  • 1Institut de Recherche Sur l'hydrogène, Université du Québec à Trois-Rivières, Trois-Rivières, C.P. 500 G8z 4m3, Canada.

ACS omega
|December 22, 2025
PubMed
まとめ

ニッケルや銅系などの分子触媒は、水素発生反応(HER)の有望視されている。これらの地球上に豊富に存在する触媒は、電気分解および光触媒による水素燃料の生成に効率的な経路を提供する。

科学分野:

  • 材料科学
  • 計算化学
  • 電気化学

背景:

  • 分子触媒は、電気分解および光触媒による効率的な水素発生反応(HER)に不可欠である。
  • 費用対効果が高く、地球上に豊富に存在する触媒の開発は、持続可能なエネルギー研究における重要な課題である。

研究 の 目的:

  • 4つの分子触媒を用いた第一原理計算による水素発生反応(HER)機構の調査。
  • HER効率の向上に最適なプロトン化部位と触媒経路の特定。
  • 様々な動作条件下でのコバルト、ニッケル、銅ベースの触媒の性能比較。

主な方法:

  • HERの各ステップにおけるギブス自由エネルギー変化を計算するための密度汎関数理論(DFT)の利用。
  • 自発的なHER動作条件を決定するためのpH-電位図の解析。
  • エネルギー論的スパンと反応経路に基づく触媒効率の評価。

主要な成果:

  • Co-(bpy)2, Co-(PyDAT)2, Ni-(PyDAT)2,およびCu-(PyDAT)2の有利な触媒経路とプロトン化部位を特定した。
  • pH-電位図を用いて、自発的なHERのための最適な動作条件を決定した。
  • ニッケルおよび銅ベースの触媒が、HERのための実行可能で貴金属を含まない代替品であることを示した。
キーワード:
分子触媒水素発生反応電気化学光触媒DFTニッケル銅コバルト

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結論:

  • ニッケルおよび銅ベースの分子触媒は、水素発生反応のための有望で持続可能な代替手段となる。
  • DFTのような計算手法は、分子触媒の性能の予測と最適化に効果的である。
  • 反応機構と動作条件の理解は、効率的なHER触媒の設計に不可欠である。