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Related Concept Videos

Heterogeneous Catalysis01:22

Heterogeneous Catalysis

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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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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...
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Catalysis02:50

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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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Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
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The Collision Theory
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Toward Predictive Theory in Single-Atom Catalysis.

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  • 1Institute for Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, Zürich, Switzerland.

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Summary
This summary is machine-generated.

This perspective reframes single-atom catalyst (SAC) modeling using a lifecycle approach. It integrates synthesis, activity, stability, and safety for more accurate theoretical predictions and experimental guidance.

Keywords:
catalyst stability and safetydensity functional theoryoperando spectroscopypredictive modelingsingle‐atom catalysissynthesis‐structure‐performance relationships

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Area of Science:

  • Heterogeneous catalysis
  • Materials science
  • Computational chemistry

Background:

  • Single-atom catalysts (SACs) are crucial for experiment-theory integration due to their sensitivity to atomic environments.
  • Current theoretical models often oversimplify SACs, using narrow reactivity windows and neglecting site diversity and evolution.
  • This limits the predictive power of theory in understanding and designing SACs.

Purpose of the Study:

  • To reframe single-atom catalyst (SAC) modeling through a lifecycle-oriented perspective.
  • To integrate synthesis, activity, stability, and safety into a unified theoretical framework.
  • To enable theory to move from post-rationalization to disciplined prediction in SAC development.

Main Methods:

  • Adoption of ensemble-based descriptions to capture intrinsic site diversity.
  • Utilization of modular thermodynamic descriptors for systematic analysis.
  • Application of acetylene hydrochlorination as a model system for theory-experiment validation.

Main Results:

  • Demonstrated quantitative treatment of site formation and evolution under synthesis and reaction conditions.
  • Showcased ensemble-driven activity trends consistent with experimental yields.
  • Highlighted the effectiveness of comparative, pathway-resolved analyses for stability and safety assessment.

Conclusions:

  • A lifecycle-oriented view enhances SAC modeling by considering the catalyst's entire existence.
  • Ensemble descriptions and thermodynamic descriptors provide a systematic approach for theory-experiment integration.
  • This reframed perspective enables more accurate predictions and accelerates the rational design of single-atom catalysts.