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Related Concept Videos

Preparation of Amines: Reduction of Oximes and Nitro Compounds01:29

Preparation of Amines: Reduction of Oximes and Nitro Compounds

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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,...
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Electrodeposition01:08

Electrodeposition

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Electrodeposition is a technique used to separate an analyte from interferents by electrochemical processes. Here, the analyte is a metal ion that can be deposited on an electrode immersed in the sample solution. The electrochemical setup consists of an anode and a cathode. When an electric current is applied to the setup, oxidation occurs at the anode. At the cathode, which consists of a large metal surface, metal ions undergo reduction and deposit onto the surface.
Electrodeposition can...
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Reduction of Alkynes to trans-Alkenes: Sodium in Liquid Ammonia02:10

Reduction of Alkynes to trans-Alkenes: Sodium in Liquid Ammonia

10.9K
Alkynes can be reduced to trans-alkenes using sodium or lithium in liquid ammonia. The reaction, known as dissolving metal reduction, proceeds with an anti addition of hydrogen across the carbon–carbon triple bond to form the trans product. Since ammonia exists as a gas (bp = −33°C) at room temperature, the reaction is carried out at low temperatures using a mixture of dry ice (sublimes at −78°C) and acetone. 
When dissolved in liquid ammonia, an alkali metal, such as sodium,...
10.9K
Preparation of Amines: Reduction of Amides and Nitriles01:13

Preparation of Amines: Reduction of Amides and Nitriles

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Nitriles can be reduced to primary amines using reducing agents like lithium aluminum hydride or catalytic hydrogenation. The reduction introduces an amino group with an extra carbon in the skeleton. Nitriles are formed from the reaction between alkyl halides and sodium cyanide through the SN2 mechanism. Primary alkyl halides are the preferred substrates to prepare nitriles.
Amides can be reduced to primary, secondary, and tertiary amines using catalytic hydrogenation, active metals like Fe,...
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Nitriles to Amines: LiAlH4 Reduction00:55

Nitriles to Amines: LiAlH4 Reduction

5.0K
Nitriles are reduced to amines in the presence of strong reducing agents like lithium aluminum hydride through a typical nucleophilic acyl substitution. The reaction requires two equivalents of the reducing agent. The reducing agent acts as a source of hydride ions.
As shown below, the mechanism involves three steps. Firstly, the hydride ion acting as a nucleophile attacks the nitrile carbon to form an anion. In the second step, a second equivalent of the hydride ion attacks the anion to...
5.0K
Electrophilic Aromatic Substitution: Nitration of Benzene01:20

Electrophilic Aromatic Substitution: Nitration of Benzene

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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.
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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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Descriptor-guided unlocking of efficient nitrate-to-ammonia electroreduction on copper-based single-atom alloys.

Denglei Gao1, Dayi Guo2, Zunlong Hu1

  • 1Shandong Key Laboratory of Green Electricity & Hydrogen Science and Technology, School of Chemical Engineering, Shandong Institute of Petroleum and Chemical Technology, Dongying 257061, PR China.

Journal of Hazardous Materials
|March 24, 2026
PubMed
Summary

Computational guidance identified novel catalysts for electrocatalytic nitrate reduction (e-NO3-RR). Transition-metal alloyed copper single-atom alloys show high activity and stability for ammonia synthesis and pollution control.

Keywords:
DescriptorFirst-principles calculationsNitrate reduction reactionSingle-atom alloys

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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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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Electrocatalytic nitrate reduction (e-NO3-RR) is crucial for mitigating nitrate pollution and synthesizing ammonia.
  • Developing efficient catalysts for e-NO3-RR under mild conditions is a significant challenge.
  • Computational methods are vital for guiding the discovery of new catalysts.

Purpose of the Study:

  • To computationally screen and identify high-performance catalysts for e-NO3-RR.
  • To investigate transition-metal (TM) alloyed copper-based single-atom alloys (SAAs) as model catalysts.
  • To establish a descriptor for predicting catalytic activity.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to model TM1-Cu(111) SAAs.
  • Calculated limiting potentials for e-NO3-RR on various TM1-Cu(111) surfaces.
  • Assessed catalyst stability and suppression of the hydrogen evolution reaction (HER).

Main Results:

  • Ti1-Cu(111), Zr1-Cu(111), and Nb1-Cu(111) exhibited outstanding catalytic activity with low limiting potentials (-0.20, -0.39, and -0.32 V, respectively).
  • These catalysts effectively suppressed the competing hydrogen evolution reaction.
  • The adsorption strength of the NO intermediate was identified as a key descriptor for e-NO3-RR activity on Cu-based SAAs.

Conclusions:

  • Ti, Zr, and Nb alloyed copper SAAs are promising candidates for efficient electrocatalytic nitrate reduction.
  • The NO intermediate adsorption strength effectively predicts catalytic performance.
  • This study provides valuable computational insights for designing advanced e-NO3-RR catalysts.