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

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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...
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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...

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Related Experiment Video

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In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions
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Published on: June 16, 2014

Towards the computational design of solid catalysts.

J K Nørskov1, T Bligaard, J Rossmeisl

  • 1Center for Atomic-scale Materials Design, Department of Physics, Building 311, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark. norskov@fysik.dtu.dk

Nature Chemistry
|March 8, 2011
PubMed
Summary

Density functional theory now enables detailed computational descriptions of surface reactions, aiding in the design of novel catalysts with enhanced activity and selectivity.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Surface Science

Background:

  • Theoretical descriptions of surface reactions have significantly advanced.
  • Density functional theory (DFT) now allows for high-accuracy computational modeling of catalytic reactions at surfaces.

Purpose of the Study:

  • To review the initial applications of computational methods in designing new catalysts.
  • To highlight the potential of theoretical approaches for catalyst development.

Main Methods:

  • Utilizing advances in density functional theory (DFT) for detailed surface reaction modeling.
  • Comparing computational results with experimental data for validation.

Main Results:

  • Computational methods can accurately describe surface chemical reactions.
  • Theoretical insights explain variations in catalytic activity between different catalysts.
  • Initial steps in catalyst design include screening for improved activity and selectivity.

Conclusions:

  • Computational methods are becoming crucial tools for designing novel catalysts.
  • Future applications include engineering the electronic structure of active surfaces by modifying composition and structure.