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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

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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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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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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 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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Hydrogen Bonds00:26

Hydrogen Bonds

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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....
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Updated: Jan 8, 2026

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

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Catalizadores Moleculares para la Reacción de Evolución de Hidrógeno: Un Estudio de Primeros Principios

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
Resumen

Los catalizadores moleculares, como los sistemas de níquel y cobre, muestran una gran promesa para la reacción de evolución de hidrógeno (HER). Estos catalizadores abundantes en la tierra ofrecen vías eficientes para la producción de hidrógeno combustible a través de la electrólisis y la fotocatálisis.

Palabras clave:
catalizadores molecularesreacción de evolución de hidrógenoenergía sosteniblecálculos de primeros principiosníquelcobrecatalizadores libres de metales preciosos

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Área de la Ciencia:

  • Ciencia de Materiales
  • Química Computacional
  • Electroquímica

Sus antecedentes:

  • Los catalizadores moleculares son cruciales para la reacción de evolución de hidrógeno (HER) eficiente a través de la electrólisis y la fotocatálisis.
  • El desarrollo de catalizadores asequibles y abundantes en la tierra es un desafío clave en la investigación de energía sostenible.

Objetivo del estudio:

  • Investigar el mecanismo de la reacción de evolución de hidrógeno (HER) utilizando cálculos de primeros principios para cuatro catalizadores moleculares.
  • Identificar los sitios de protonación y las vías catalíticas óptimas para mejorar la eficiencia de la HER.
  • Comparar el rendimiento de los catalizadores a base de cobalto, níquel y cobre en diversas condiciones operativas.

Principales métodos:

  • Utilización de la teoría de la funcional de la densidad (DFT) para calcular los cambios en la energía libre de Gibbs en cada paso de la HER.
  • Análisis de diagramas de potencial-pH para determinar las condiciones operativas de la HER espontánea.
  • Evaluación de la eficiencia del catalizador basada en el lapso energético y las vías de reacción.

Principales resultados:

  • Identificadas vías catalíticas favorables y sitios de protonación para Co-(bpy)2, Co-(PyDAT)2, Ni-(PyDAT)2 y Cu-(PyDAT)2.
  • Determinadas las condiciones operativas óptimas para la HER espontánea utilizando diagramas de potencial-pH.
  • Demostrado que los catalizadores a base de níquel y cobre son alternativas viables y libres de metales preciosos para la HER.

Conclusiones:

  • Los catalizadores moleculares a base de níquel y cobre presentan alternativas prometedoras y sostenibles para la reacción de evolución de hidrógeno.
  • Los métodos computacionales como la DFT son efectivos para predecir y optimizar el rendimiento de los catalizadores moleculares.
  • La comprensión de los mecanismos de reacción y las condiciones operativas es vital para diseñar catalizadores de HER eficientes.