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Related Concept Videos

Heterogeneous Catalysis01:22

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...
Catalysis02:50

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.
Catalysis01:27

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...
Introduction to Mechanisms of Enzyme Catalysis01:13

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 a mild...
Introduction to Mechanisms of Enzyme Catalysis01:13

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 a mild...
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

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...

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Related Experiment Video

Updated: Jul 2, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

Theory and simulation in heterogeneous gold catalysis.

Rudy Coquet1, Kara L Howard, David J Willock

  • 1Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff, UK CF10 3AT.

Chemical Society Reviews
|September 3, 2008
PubMed
Summary

Quantum chemistry methods are reviewed for gold (Au) catalyzed heterogeneous oxidation, focusing on low-temperature carbon monoxide (CO) oxidation. This analysis details Au particle structure, CO/O2 adsorption, and reaction mechanisms.

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Millifluidics for Chemical Synthesis and Time-resolved Mechanistic Studies

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Last Updated: Jul 2, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

Synthesis and Catalytic Performance of Gold Intercalated in the Walls of Mesoporous Silica
11:02

Synthesis and Catalytic Performance of Gold Intercalated in the Walls of Mesoporous Silica

Published on: July 9, 2015

Millifluidics for Chemical Synthesis and Time-resolved Mechanistic Studies
12:55

Millifluidics for Chemical Synthesis and Time-resolved Mechanistic Studies

Published on: November 27, 2013

Area of Science:

  • Heterogeneous catalysis
  • Quantum chemistry applications
  • Gold nanoparticle research

Background:

  • Gold (Au) catalysis is a rapidly advancing field.
  • Low-temperature CO oxidation is a key benchmark reaction for Au catalysts.
  • Understanding reaction mechanisms at the atomic level is crucial.

Purpose of the Study:

  • To critically review the application of quantum chemistry to heterogeneous oxidation reactions catalyzed by gold.
  • To focus on the established reaction of low-temperature carbon monoxide (CO) oxidation.
  • To provide a comprehensive overview of theoretical methods and computational results.

Main Methods:

  • Review of quantum chemistry methods, including electron-electron interaction and relativistic effects.
  • Detailed discussion of gold particle structures and their interaction with oxide supports.
  • Analysis of computational studies on CO and O2 adsorption and reaction mechanisms.

Main Results:

  • Comparison of theoretical treatments for electron correlation and relativistic effects in gold catalysis.
  • Insights into the structural properties of gold nanoparticles on oxide surfaces.
  • Evaluation of CO and O2 adsorption energies and reaction pathways on gold clusters.

Conclusions:

  • Quantum chemistry provides essential insights into gold-catalyzed oxidation mechanisms.
  • The structure of gold nanoparticles and their support significantly influences catalytic activity.
  • Further theoretical studies are needed to fully elucidate complex heterogeneous oxidation processes.