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Related Concept Videos

Catalysis02:50

Catalysis

28.7K
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.
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Nitriles to Amines: LiAlH4 Reduction00:55

Nitriles to Amines: LiAlH4 Reduction

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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...
4.1K

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Related Experiment Video

Updated: Nov 1, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
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Electrocatalytic Mechanism of N2 Reduction Reaction by Single-Atom Catalyst Rectangular TM-TCNQ Monolayers.

Sheng-Yao Lv1,2, Chun-Xiang Huang1,2, Guoliang Li1

  • 1Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education; Center for Computational Quantum Chemistry, School of Chemistry, South China Normal University, Guangzhou 510006, China.

ACS Applied Materials & Interfaces
|June 18, 2021
PubMed
Summary

Single-atom catalysts (SACs) based on transition metals in 2D rectangular tetracyanoquinodimethane (TM-rTCNQ) show promise for electrocatalytic nitrogen reduction reaction (NRR). Molybdenum-based rTCNQ exhibits exceptionally low ammonia desorption energy, making it a strong NRR catalyst candidate.

Keywords:
2D rectangular TM-TCNQ monolayerselectrocatalytic nitrogen reduction reactionfirst-principles calculationshigh-throughput screeningsingle-atom catalysts

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Area of Science:

  • Materials Science
  • Catalysis
  • Electrochemistry

Background:

  • Nitrogen reduction reaction (NRR) is crucial for ammonia synthesis but challenging under ambient conditions.
  • Developing efficient electrocatalysts for NRR is essential for sustainable ammonia production.
  • 2D materials offer unique platforms for designing single-atom catalysts (SACs).

Purpose of the Study:

  • To investigate transition metal-embedded 2D rectangular tetracyanoquinodimethane (TM-rTCNQ) monolayers as SACs for electrocatalytic NRR.
  • To explore catalytic properties and reaction mechanisms of various TM-rTCNQ systems.
  • To identify promising candidates for efficient and selective NRR.

Main Methods:

  • First-principles calculations were employed to systematically study catalytic properties.
  • High-throughput screening of 30 TM-rTCNQ monolayers was performed.
  • Exploration of all possible NRR pathways and analysis of reaction mechanisms.

Main Results:

  • Three TM-rTCNQ SACs (TM = Mo, Tc, W) demonstrated high structural stability and good catalytic performance.
  • Mo-rTCNQ exhibited a low onset potential of -0.48 V for NRR via a distal mechanism.
  • Mo-rTCNQ showed the lowest NH3 desorption energy (0.29 eV) reported to date, indicating excellent catalytic activity.

Conclusions:

  • Mo-rTCNQ, Tc-rTCNQ, and W-rTCNQ are identified as promising NRR catalyst candidates.
  • The strong adsorption and activation of N2 by TM-rTCNQ are attributed to charge transfer and orbital hybridization.
  • This study offers novel strategies for N2 fixation under ambient conditions.