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Heterogeneous Catalysis

Heterogeneous Catalysis

Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...

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.

Catalysis

Catalysis

Catalysis influences the rate of chemical reactions by providing an alternative reaction pathway with lower activation energy. A catalyst speeds up a reaction, but it is not consumed during the process. The fundamental principle of catalysis is the ability of a catalyst to alter the reaction mechanism, often introducing a more efficient pathway than the uncatalyzed process.In a catalyzed reaction, the catalyst participates directly in the reaction mechanism. It interacts with reactants to form...

Olefin Metathesis Polymerization: Overview

Olefin Metathesis Polymerization: Overview

Recently, the development of olefin metathesis polymerization advanced the field of polymer synthesis. Simply put, the reorganization of substituents on their double bonds between two olefins in the presence of a catalyst is known as the olefin metathesis reaction. The use of metathesis reaction for polymer synthesis is called olefin metathesis polymerization.
Ruthenium-based Grubbs catalyst is the most commonly used catalyst for olefin metathesis polymerization. Grubbs catalyst consists of a...

Cationic Chain-Growth Polymerization: Mechanism

Cationic Chain-Growth Polymerization: Mechanism

The cationic polymerization mechanism consists of three steps: initiation, propagation, and termination. In the initiation step of the polymerization process, the π bond of a monomer gets protonated by the Lewis acid catalyst, which is formed from boron trifluoride and water. The protonation of the π bond generates a carbocation stabilized by the electron‐donating group. In the propagation step, the π bond of the second monomer acts as a nucleophile and attacks the generated carbocation,...

Ziegler–Natta Chain-Growth Polymerization: Overview

Ziegler–Natta Chain-Growth Polymerization: Overview

Ziegler–Natta polymerization is another form of addition or chain‐growth polymerization used for synthesizing linear polymers over branched polymers. The catalyst used for polymerization is the Ziegler–Natta catalyst, named after Karl Ziegler and Giulio Natta, who developed it in 1953. This catalyst is an organometallic complex of titanium tetrachloride and triethyl aluminum, with the active form of the catalyst being an alkyl titanium compound. Using the Ziegler–Natta catalyst, high molecular...

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Related Experiment Video

Updated: Jun 21, 2026

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

Statistical mechanical modeling of catalytic polymerization within surface-functionalized mesoporous materials.

Da-Jiang Liu¹, Hung-Ting Chen, Victor S-Y Lin

¹Ames Laboratory-U.S. DOE, Department of Chemistry, Iowa State University Ames, Iowa 50011, USA.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|August 8, 2009

Summary

This study models diffusion-mediated polymerization in mesopores using a lattice model. It reveals a "clogging" regime where polymer growth within catalytic pores is characterized by evolving spatial and length distributions.

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Last Updated: Jun 21, 2026

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

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Published on: April 12, 2019

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Area of Science:

Chemical Engineering
Materials Science
Physical Chemistry

Background:

Polymerization within confined spaces like mesopores is crucial for advanced materials.
Understanding diffusion and reaction kinetics is key to controlling polymer growth.
Catalytic sites within pores can significantly enhance reaction rates.

Purpose of the Study:

To develop a discrete lattice model for diffusion-mediated polymerization in mesopores.
To investigate the impact of catalytic sites on polymerization kinetics.
To analyze the
clogging
regime and polymer characteristics.

Main Methods:

Development of a one-dimensional discrete lattice model.
Simulation of diffusive transport with length-dependent diffusion coefficients.
Application of Kinetic Monte Carlo (KMC) simulation to analyze model behavior.

Main Results:

Characterization of polymer growth in a
clogging
regime.
Analysis of the evolution of total polymer amount, mean polymer length, and mean polymer number.
Examination of spatial and length distributions of polymers within the mesopores.

Conclusions:

The developed model provides insights into polymerization dynamics within catalytic mesopores.
The study highlights the importance of diffusion limitations and catalytic site distribution.
Results offer a foundation for designing and controlling polymer synthesis in confined environments.