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Related Concept Videos

Heterogeneous Catalysis01:22

Heterogeneous Catalysis

141
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...
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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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Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
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Dynamic structural disorder in supported nanoscale catalysts.

J J Rehr1, F D Vila1

  • 1Department of Physics, University of Washington, Seattle, Washington 98195, USA.

The Journal of Chemical Physics
|April 10, 2014
PubMed
Summary
This summary is machine-generated.

Dynamic structural disorder (DSD) in nano-scale catalysts arises from thermal motion and surface bonding fluctuations. This disorder significantly impacts catalytic reaction rates and activity by altering energy barriers.

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Area of Science:

  • Catalysis
  • Materials Science
  • Computational Chemistry

Background:

  • Nano-scale systems exhibit significant fluctuations in structure, charge, and temperature, unlike bulk materials.
  • Surface effects are pronounced in nano-scale catalysts, influencing their properties.
  • Dynamic Structural Disorder (DSD) describes the inherent fluctuating and inhomogeneous nature of nano-scale systems.

Purpose of the Study:

  • To investigate the origins of dynamic structural disorder (DSD) in supported nano-scale catalysts.
  • To understand the physical effects of DSD on catalytic properties.
  • To explore how DSD influences reaction rates and catalytic activity at the nano-scale.

Main Methods:

  • Utilized real-time density functional theory/molecular dynamics simulations.
  • Employed transient coupled-oscillator models and statistical mechanics.
  • Incorporated multi-timescale thermal and dynamic effects, including vibrations and substrate tethering.

Main Results:

  • Identified stochastic librational motion and fluxional surface bonding as key drivers of DSD.
  • Developed a model incorporating dynamically sampled clusters for molecule-cluster interaction calculations.
  • Demonstrated that DSD affects prefactors and the distribution of energy barriers in reaction rates.

Conclusions:

  • DSD is a critical factor influencing the catalytic activity of nano-scale systems.
  • The fluctuating nature of nano-catalysts significantly impacts chemical reaction pathways and rates.
  • Understanding DSD is crucial for designing and optimizing nano-scale catalysts.