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Catalysis

Catalysis

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.

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

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...

Introduction to Mechanisms of Enzyme Catalysis

Introduction to Mechanisms of Enzyme Catalysis

For many years, scientists thought that enzyme-substrate binding took place in a simple "lock-and-key" fashion. This model stated that the enzyme and substrate fit together perfectly in one instantaneous step. However, current research supports a more refined view scientists call induced fit. The induced-fit model expands upon the lock-and-key model by describing a more dynamic interaction between enzyme and substrate. As the enzyme and substrate come together, their interaction causes...

Reduction of Alkenes: Catalytic Hydrogenation

Reduction of Alkenes: Catalytic Hydrogenation

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...

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

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.

Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation

Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation

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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Related Experiment Video

Updated: Nov 24, 2025

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

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

Published on: April 12, 2019

Computational Methods in Heterogeneous Catalysis.

Benjamin W J Chen¹, Lang Xu¹, Manos Mavrikakis¹

¹Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States.

Chemical Reviews

|December 22, 2020

Summary

This summary is machine-generated.

Computational methods enable detailed analysis of catalytic systems for designing new heterogeneous catalysts. This review covers advances in modeling, simulation, and theoretical approaches for catalyst discovery and development.

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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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Area of Science:

Catalysis
Materials Science
Computational Chemistry

Background:

Heterogeneous catalysts are crucial for chemical and energy industries.
Computational chemistry offers atomic-level insights into catalytic systems.
Designing novel catalysts requires understanding fundamental principles.

Purpose of the Study:

To critically analyze recent advances in computational heterogeneous catalysis.
To review progress in electronic structure methods, atomistic models, and microkinetic modeling.
To discuss theoretical methods for accelerating catalyst design and discovery.

Main Methods:

Survey of electronic structure methods and atomistic catalyst models.
Review of mean-field microkinetic models and kinetic Monte Carlo simulations.
Examination of theoretical advancements for catalyst design.

Main Results:

Improved accuracy and realism in modeling active sites of supported transition-metal catalysts.
Enhanced fidelity in bridging nanoscale computational insights with macroscale experimental kinetics.
Identification of theoretical methods that accelerate catalyst design and discovery.

Conclusions:

Computational heterogeneous catalysis is rapidly advancing.
Integrated computational approaches are key to designing novel catalysts.
Future outlook focuses on overcoming challenges and accelerating discovery.