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Related Concept Videos

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.
Heterogeneous Catalysis01:22

Heterogeneous Catalysis

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...
Inorganic Nitrogen Assimilation01:22

Inorganic Nitrogen Assimilation

Nitrogen is an essential element in biological systems, forming a crucial component of proteins, nucleic acids, and other cellular constituents. Many bacteria and archaea acquire nitrogen in the form of nitrate (NO₃⁻) or ammonia (NH₃), which are then assimilated into biomolecules through specific enzymatic pathways.Assimilatory Nitrate ReductionWhen nitrate enters the cell, it undergoes a two-step reduction process known as assimilatory nitrate reduction. Initially, the enzyme nitrate reductase...
Electrophilic Aromatic Substitution: Nitration of Benzene01:20

Electrophilic Aromatic Substitution: Nitration of Benzene

The nitration of benzene is an example of an electrophilic aromatic substitution reaction. It involves the formation of a very powerful electrophile, the nitronium ion, which is linear in shape. The reaction occurs through the interaction of two strong acids, sulfuric and nitric acid.
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

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...
1° Amines to Diazonium or Aryldiazonium Salts: Diazotization with NaNO2 Mechanism01:37

1° Amines to Diazonium or Aryldiazonium Salts: Diazotization with NaNO2 Mechanism

Nitrous acid is a relatively weak and unstable acid prepared in situ by the reaction of sodium nitrite and cold, dilute hydrochloric acid. In an acidic solution, the nitrous acid undergoes protonation when it loses water to form a nitrosonium ion—an electrophile. Nitrous acid reacts with primary amines to give diazonium salts. The reaction is called diazotization of primary amines.

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Updated: May 19, 2026

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
10:57

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

Published on: April 10, 2018

Machine learning accelerated nitrogen electrofixation on dual-atom catalysts.

Changfa Li1, Minmin Yan1, Pengchen Bao1

  • 1Key Laboratory for Soft Chemistry and Functional Materials, School of Chemistry and Chemical Engineering, School of Energy and Power Engineering, Nanjing University of Science and Technology, Ministry of Education, Nanjing, 210094, China. sheng.chen@njust.edu.cn.

Nanoscale
|May 18, 2026
PubMed
Summary
This summary is machine-generated.

Machine learning accelerates the discovery of dual-atom catalysts for nitrogen fixation. A novel CrNi/MoSe2 catalyst shows excellent performance, offering a new framework for designing efficient energy conversion catalysts.

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Published on: June 24, 2022

Area of Science:

  • Materials Science
  • Catalysis
  • Computational Chemistry
  • Machine Learning

Background:

  • Atomically dispersed catalysts, including single-atom catalysts, offer high atomic utilization and tunable electronic properties.
  • Dual-atom catalysts, created by introducing a second single-atom site, present new opportunities for enhanced catalytic applications.
  • Optimizing dual-atom catalysts is complex due to numerous influencing factors like elemental composition and atomic arrangement.

Purpose of the Study:

  • To employ machine learning (ML) to accelerate the screening and design of dual-atom catalysts.
  • To identify novel dual-atom catalyst systems for efficient electrochemical nitrogen reduction reactions (NRR).
  • To establish a robust framework for exploring new catalysts in energy conversion systems.

Main Methods:

  • Machine learning (ML) models were utilized for high-throughput prediction of potential dual-atom catalyst candidates.
  • Density Functional Theory (DFT) computations were performed to elucidate the reaction mechanisms of promising catalysts.
  • Experimental synthesis and electrochemical testing were conducted to validate the predicted catalyst performance.

Main Results:

  • ML-driven screening identified a CrNi/MoSe2 dual-atom catalyst with a predicted ultralow limiting potential of -0.45 eV for nitrogen fixation.
  • DFT calculations revealed the underlying catalytic mechanisms contributing to the enhanced performance.
  • Experimental verification confirmed that the synthesized CrNi/MoSe2 catalyst exhibits high efficiency in electrochemical nitrogen reduction reactions.

Conclusions:

  • The study demonstrates the efficacy of ML in accelerating the discovery of advanced dual-atom catalysts.
  • The identified CrNi/MoSe2 catalyst shows significant potential for efficient electrochemical nitrogen reduction.
  • This work provides a scalable framework for designing next-generation catalysts for energy conversion applications.