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Related Concept Videos

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 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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Catalytically Perfect Enzymes01:07

Catalytically Perfect Enzymes

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The theory of catalytically perfect enzymes was first proposed by W.J. Albery and J. R. Knowles in 1976. These enzymes catalyze biochemical reactions at high-speed. Their catalytic efficiency values range from 108-109 M-1s-1. These enzymes are also called 'diffusion-controlled' as the only rate-limiting step in the catalysis is that of the substrate diffusion into the active site. Examples include triose phosphate isomerase, fumarase, and superoxide dismutase.
 
Most enzymes...
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Turnover Number and Catalytic Efficiency01:19

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The turnover number of an enzyme is the maximum number of substrate molecules it can transform per unit time. Turnover numbers for most enzymes range from 1 to 1000 molecules per second. Catalase has the known highest turnover number, capable of converting up to 2.8×106 molecules of hydrogen peroxide into water and oxygen per second. Lysozyme has the lowest known turnover number of half a molecule per second.
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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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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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Related Experiment Video

Updated: Aug 10, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Exploring Optimal Water Splitting Bifunctional Alloy Catalyst by Pareto Active Learning.

Minki Kim1,2, Yesol Kim1,2, Min Young Ha3

  • 1Department of Chemical and Biomolecular Engineering (BK21 four), Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon, 34141, South Korea.

Advanced Materials (Deerfield Beach, Fla.)
|February 10, 2023
PubMed
Summary

Researchers developed a new method combining Pareto active learning and experiments to efficiently discover high-performance bifunctional catalysts for water splitting. This approach significantly reduces the search space for optimal multimetallic alloy catalysts, accelerating renewable energy production.

Keywords:
Pareto active learningbifunctional catalystmachine learningmultimetallic alloywater splitting

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Area of Science:

  • Materials Science
  • Catalysis
  • Renewable Energy

Background:

  • Bifunctional multimetallic alloy catalysts are crucial for efficient water splitting and renewable energy production.
  • Designing these catalysts is challenging due to large composition spaces and the trade-off between hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) performance.

Purpose of the Study:

  • To develop an efficient method for discovering optimal bifunctional multimetallic alloy catalysts for water splitting.
  • To overcome the limitations of conventional trial-and-error experimental approaches.

Main Methods:

  • Integration of Pareto active learning with experimental validation.
  • Systematic exploration of a vast compositional space for multimetallic alloys.

Main Results:

  • Identified an optimal bifunctional catalyst (Pt0.15Pd0.30Ru0.30Cu0.25) with high performance for water splitting.
  • Achieved a water splitting voltage of 1.56 V at 10 mA cm-2 using only 110 experimental data points out of 77,946 possibilities.
  • Demonstrated the effectiveness of Pareto active learning in accelerating catalyst discovery.

Conclusions:

  • The combined Pareto active learning and experimental approach significantly enhances the efficiency of discovering high-performance multimetallic alloy catalysts.
  • This methodology opens new avenues for exploring complex alloy systems for various catalytic applications, including renewable energy.
  • The developed optimal catalyst shows promising potential for practical water splitting applications.