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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.

Catalytically Perfect Enzymes

Catalytically Perfect Enzymes

The theory of catalytically perfect enzymes was first proposed by W.J. Albery and J. R. Knowles in 1976. These enzymes catalyze biochemical reactions at high-speed. Their catalytic efficiency values range from 108-109 M-1s-1. These enzymes are also called 'diffusion-controlled' as the only rate-limiting step in the catalysis is that of the substrate diffusion into the active site. Examples include triose phosphate isomerase, fumarase, and superoxide dismutase.

Most enzymes...

Enzymes

Enzymes

Inside living organisms, enzymes act as catalysts for many biochemical reactions involved in cellular metabolism. The role of enzymes is to reduce the activation energies of biochemical reactions by forming complexes with its substrates. The lowering of activation energies favor an increase in the rates of biochemical reactions.
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Reaction Mechanisms

Reaction Mechanisms

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Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

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...

Reduction of Alkenes: Catalytic Hydrogenation

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Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
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Updated: Oct 8, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Published on: April 10, 2018

Understanding Single-Atom Catalysis in View of Theory.

Wenhua Zhang^1,2, Qiang Fu¹, Qiquan Luo³

¹Hefei National Laboratory for Physical Sciences at the Microscale, Synergetic Innovation Centre of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.

|January 3, 2022

Summary

Theoretical studies are crucial for understanding single-atom catalysts (SACs). This perspective highlights progress in determining SAC structures, revealing unique catalytic mechanisms, and guiding the design of advanced single-atom catalysis systems.

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Area of Science:

Catalysis
Materials Science
Computational Chemistry

Background:

Single-atom catalysts (SACs) have emerged as a significant area of research in the past decade.
Their potential applications in various reactions are being intensively investigated.
Precise synthesis and understanding of SACs are essential for optimizing catalytic performance.

Purpose of the Study:

To summarize theoretical advancements in understanding single-atom catalysis.
To highlight the unique aspects and phenomena associated with SACs in theoretical investigations.
To provide insights for future theoretical studies on SACs.

Main Methods:

Comparison of experimental data with simulation results for local structure determination of SACs.
Investigation of catalytic mechanisms, including multiadsorption, synergetic effects, and dynamic evolutions.
Development of theoretical criteria for designing SACs.

Main Results:

Theoretical investigations play a vital role in identifying active sites and elucidating catalytic mechanisms.
Distinct catalytic mechanisms arise from multiadsorption, synergetic effects, and dynamic evolutions in SACs.
Progress has been made in establishing structure-activity relationships and proposing design criteria for SACs.

Conclusions:

Theoretical studies are indispensable for comprehending the complexities of single-atom catalysis.
Further theoretical exploration is needed to fully harness the potential of SACs.
This perspective aims to stimulate deeper theoretical inquiry into SACs.