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Related Concept Videos

Catalysis02:50

Catalysis

26.5K
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.
26.5K
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

3.2K
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...
3.2K
Structural Isomerism02:34

Structural Isomerism

19.1K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
19.1K
Preparation of Amines: Reduction of Oximes and Nitro Compounds01:29

Preparation of Amines: Reduction of Oximes and Nitro Compounds

3.3K
Oximes can be reduced to primary amines using catalytic hydrogenation, hydride reduction, or sodium metal reduction. The reduction of aliphatic and aromatic nitro compounds to primary amines takes place by either catalytic hydrogenation or by using active metals like Fe, Zn, and Sn in the presence of an acid.
Though catalytic hydrogenation can reduce nitrobenzenes, the reduction is nonselective in the presence of other functional groups. For instance, if nitrobenzene contains an aldehyde group,...
3.3K
Lewis Structures of Molecular Compounds and Polyatomic Ions02:54

Lewis Structures of Molecular Compounds and Polyatomic Ions

34.3K
To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:
34.3K
Reduction of Alkenes: Catalytic Hydrogenation02:13

Reduction of Alkenes: Catalytic Hydrogenation

11.8K
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...
11.8K

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Updated: May 23, 2025

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

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Exploring dual-iron atomic catalysts for efficient nitrogen reduction: a comprehensive study on structural and

Zhe Zhang1, Wenxin Ma1, Jiajie Qiao1

  • 1College of Physics Science and Technology, Yangzhou University, Jiangsu 225009, China. zzhang@yzu.edu.cn.

Nanoscale
|May 22, 2025
PubMed
Summary

This study introduces Fe2N3B@G catalysts for efficient ammonia synthesis via the nitrogen reduction reaction (NRR). The novel dual-iron atomic sites and boron-nitrogen co-doping enhance NRR performance and selectivity, offering a green pathway for ammonia production.

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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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Measurement of the Potential Rates of Dissimilatory Nitrate Reduction to Ammonium Based on 14NH4+/15NH4+ Analyses via Sequential Conversion to N2O
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Measurement of the Potential Rates of Dissimilatory Nitrate Reduction to Ammonium Based on 14NH4+/15NH4+ Analyses via Sequential Conversion to N2O

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Measurement of the Potential Rates of Dissimilatory Nitrate Reduction to Ammonium Based on 14NH4+/15NH4+ Analyses via Sequential Conversion to N2O
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Measurement of the Potential Rates of Dissimilatory Nitrate Reduction to Ammonium Based on 14NH4+/15NH4+ Analyses via Sequential Conversion to N2O

Published on: October 7, 2020

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Area of Science:

  • Catalysis
  • Materials Science
  • Electrochemistry

Background:

  • Ammonia synthesis is vital for agriculture and industry.
  • The nitrogen reduction reaction (NRR) offers a green alternative to the Haber-Bosch process.
  • Developing efficient catalysts for NRR is a significant challenge.

Purpose of the Study:

  • To design and investigate novel dual-iron atomic site catalysts for enhanced NRR.
  • To explore the effect of nitrogen-boron co-doping on graphene-supported iron catalysts (Fe2NxBy@G).
  • To elucidate the mechanism of NRR catalysis using computational methods.

Main Methods:

  • Computational screening of Fe2NxBy@G catalysts with varying doping ratios.
  • Density Functional Theory (DFT) calculations to determine reaction pathways and energetics.
  • Machine learning molecular dynamics (MLMD) simulations to verify catalytic activity.
  • Molecular dynamics (MD) simulations to assess thermal stability.

Main Results:

  • Fe2N3B@G demonstrated superior NRR activity with the lowest free energy (0.32 eV) in the distal pathway.
  • Co-doping optimized the electronic environment of iron sites, enhancing N2 adsorption and hydrogenation.
  • MLMD simulations confirmed efficient NH3 generation and desorption, suppressing the hydrogen evolution reaction (HER).
  • Fe2N3B@G exhibited a higher HER overpotential, improving selectivity towards NRR.
  • MD simulations indicated good thermal stability up to 500 K.

Conclusions:

  • Fe2N3B@G is a highly efficient and selective catalyst for the nitrogen reduction reaction.
  • Nitrogen-boron co-doping is a promising strategy for designing advanced atomic catalysts.
  • The study provides theoretical insights into optimizing catalyst electronic structures for ammonia synthesis.