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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...
Preparation of Amines: Alkylation of Ammonia and Amines01:30

Preparation of Amines: Alkylation of Ammonia and Amines

Alkylation is one of the methods used to prepare amines. Direct alkylation of ammonia or a primary amine with an alkyl halide gives polyalkylated amines along with a quaternary ammonium salt through successive SN2 reactions. This process of making the quaternary salt through the direct alkylation method is called exhaustive alkylation.
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Preparation of 1° Amines: Gabriel Synthesis01:28

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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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Related Experiment Video

Updated: Jul 20, 2026

Ammonia Synthesis at Low Pressure
08:14

Ammonia Synthesis at Low Pressure

Published on: August 23, 2017

Predicting catalysis: understanding ammonia synthesis from first-principles calculations.

A Hellman1, E J Baerends, M Biczysko

  • 1Haldor Topsøe A/S, Nymøllevej 55, DK-2800 Lyngby, Denmark. ahell@fysik.dtu.dk

The Journal of Physical Chemistry. B
|September 8, 2006
PubMed
Summary

Atomic-scale calculations accurately predict industrial ammonia production rates using ruthenium catalysts. This computational approach integrates elementary reaction steps for enhanced catalyst development.

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Area of Science:

  • Catalysis
  • Chemical Engineering
  • Computational Chemistry

Background:

  • Industrial ammonia production is crucial for global agriculture and industry.
  • Ruthenium catalysts are key to efficient ammonia synthesis.
  • Understanding reaction mechanisms at the atomic scale is essential for optimization.

Purpose of the Study:

  • To achieve an atomic-scale understanding of industrial ammonia production over ruthenium catalysts.
  • To validate computational methods for predicting catalytic reaction rates.
  • To explore the role of theoretical calculations in future catalyst design.

Main Methods:

  • Application of various theoretical methods, including transition state theory and quantum dynamics.
  • Analysis of elementary reaction steps like N(2) and H(2) dissociation and hydrogenation.
  • Development of a complete kinetic model integrating elementary steps.
  • Integration of kinetic results over a catalyst bed to determine industrial reactor yield.

Main Results:

  • Overall rates of ammonia production were accurately determined from atomic-scale calculations.
  • A comprehensive kinetic model was established for industrial reactor conditions.
  • Calculations provided insights into gas-phase and electrochemical ammonia synthesis.
  • The study confirmed the predictability of catalytic reaction outcomes from first-principles calculations.

Conclusions:

  • Atomic-scale theoretical calculations can reliably predict industrial ammonia production rates.
  • First-principles calculations are becoming an integrated tool for catalyst discovery and design.
  • This work advances the understanding of ruthenium-catalyzed ammonia synthesis.