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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.

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...

Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration

Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration

The rate of acid-catalyzed hydration of alkenes depends on the alkene's structure, as the presence of alkyl substituents at the double bond can significantly influence the rate.

Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide

Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide

Alkenes are converted to 1,2-diols or glycols through a process called dihydroxylation. It involves the addition of two hydroxyl groups across the double bond with two different stereochemical approaches, namely anti and syn. Dihydroxylation using osmium tetroxide progresses with syn stereochemistry.

Reduction of Alkenes: Catalytic Hydrogenation

Reduction of Alkenes: Catalytic Hydrogenation

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.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

Introduction
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.

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Related Experiment Video

Updated: Jul 26, 2025

Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction

Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction

Published on: August 23, 2018

Computational Analysis of Structure - Activity Relationships in Highly Active Homogeneous Ruthenium-based Water

Gabriel Bury¹, Yulia Pushkar¹

¹Department of Physics and Astronomy, Purdue University, West Lafayette, Indiana 47907.

Catalysts (Basel, Switzerland)

|June 13, 2023

Summary

This study analyzes homogeneous water oxidation catalysts (WOCs), finding that volcano plot analysis, not linear free energy scaling relationships, best predicts catalytic activity. Optimal intermediate energies are key for efficient oxygen evolution.

Keywords:

Density Functional Theory Homogeneous Catalysis Reactive intermediates Ruthenium Sabatier Principle Scaling Relationships Volcano Plot Water Oxidation

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

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Published on: April 12, 2019

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes

Published on: April 10, 2015

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Last Updated: Jul 26, 2025

Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction

Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction

Published on: August 23, 2018

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

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

Published on: April 12, 2019

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes

Published on: April 10, 2015

Area of Science:

Catalysis
Inorganic Chemistry
Computational Chemistry

Background:

Linear free energy scaling relationships (LFESRs) and regression analysis are used to predict catalyst performance.
Homogeneous water oxidation catalysts (WOCs) show promise but require tailored analysis methods.
Structurally similar, highly active ruthenium (Ru)-based WOCs warrant detailed computational and statistical investigation.

Purpose of the Study:

To analyze the energetics of twelve homogeneous Ru-based WOCs.
To determine the most effective analytical approach for correlating catalyst energetics with activity.
To identify key energetic parameters for optimizing water oxidation catalysis.

Main Methods:

Analysis of twelve homogeneous Ru-based catalysts, including Ru(tpy-R)(QC) and Ru(tpy-R)(4-pic)2.
Application and evaluation of general linear free energy scaling relationship (LFESR) methods.
Utilizing volcano plot analysis based on Sabatier's principle, correlating intermediate energies with experimental oxygen evolution rates.

Main Results:

General LFESR methods provided insufficiently robust correlations for homogeneous catalysts.
Volcano plot analysis revealed optimal energy ranges for Ru(IV)=O and Ru(IV)-OH intermediates.
A narrow redox potential range for Ru(IV)-OH to Ru(V)=O facilitates access to the highly active Ru(V)=O state.

Conclusions:

Volcano plot analysis grounded in Sabatier's principle is superior to LFESRs for these homogeneous WOCs.
Specific intermediate energy levels and redox potentials are critical for high catalytic activity.
This work establishes a framework for the rational design of efficient water oxidation catalysts.