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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.
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...
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...
Thermal and Photochemical Electrocyclic Reactions: Overview01:26

Thermal and Photochemical Electrocyclic Reactions: Overview

Electrocyclic reactions are reversible reactions. They involve an intramolecular cyclization or ring-opening of a conjugated polyene. Shown below are two examples of electrocyclic reactions. In the first reaction, the formation of the cyclic product is favored. In contrast, in the second reaction, ring-opening is favored due to the high ring strain associated with cyclobutene formation.
Thermal Electrocyclic Reactions: Stereochemistry01:17

Thermal Electrocyclic Reactions: Stereochemistry

The stereochemistry of electrocyclic reactions is strongly influenced by the orbital symmetry of the polyene HOMO. Under thermal conditions, the reaction proceeds via the ground-state HOMO.
Selection Rules: Thermal Activation
Conjugated systems containing an even number of π-electron pairs undergo a conrotatory ring closure. For example, thermal electrocyclization of (2E,4E)-2,4-hexadiene, a conjugated diene containing two π-electron pairs, gives trans-3,4-dimethylcyclobutene.
Photochemical Electrocyclic Reactions: Stereochemistry01:26

Photochemical Electrocyclic Reactions: Stereochemistry

The absorption of UV–visible light by conjugated systems causes the promotion of an electron from the ground state to the excited state. Consequently, photochemical electrocyclic reactions proceed via the excited-state HOMO rather than the ground-state HOMO. Since the ground- and excited-state HOMOs have different symmetries, the stereochemical outcome of electrocyclic reactions depends on the mode of activation; i.e., thermal or photochemical.
Selection Rules: Photochemical Activation

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Related Experiment Video

Updated: May 9, 2026

Solar-Driven Electrochemical Green Fuel Production from CO2 and Water Using Ti3C2Tx MXene-Supported CuZn and NiCo Catalysts
10:15

Solar-Driven Electrochemical Green Fuel Production from CO2 and Water Using Ti3C2Tx MXene-Supported CuZn and NiCo Catalysts

Published on: November 7, 2025

Heteroatom-Engineered Triatomic Cu Cluster on G-C3N4 for Selective CO2-to-Ethylene Electrocatalysis.

Shengjie Bai1, Zhizhong He1, Wenyu Zheng1

  • 1International Research Center for Renewable Energy, State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Shaanxi, China.

Advanced Materials (Deerfield Beach, Fla.)
|May 8, 2026
PubMed
Summary

Heteroatom-doped copper clusters on g-C3N4 efficiently convert carbon dioxide (CO2) to ethylene (C2H4). Doping with phosphorus (P) and selenium (Se) enhances carbon-carbon coupling, lowering energy barriers and overpotentials for sustainable carbon recycling.

Keywords:
CO2 electroreductionC─C Couplingethylene selectivityheteroatom dopingtriatomic Cu cluster

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Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
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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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Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
08:40

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

Published on: December 6, 2021

Area of Science:

  • Catalysis
  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Electrochemical reduction of carbon dioxide (CO2) is crucial for carbon recycling and sustainable chemical production.
  • Selective formation of multi-carbon products, particularly ethylene (C2H4), via CO2 electroreduction remains a significant challenge.
  • Copper-based catalysts are promising for CO2-to-C2H4 conversion, but optimizing their performance requires advanced strategies.

Purpose of the Study:

  • To investigate the efficacy of heteroatom-doped Cu3 clusters supported on graphitic carbon nitride (g-C3N4) for selective CO2-to-C2H4 conversion.
  • To elucidate the fundamental mechanisms governing C-C coupling during CO2 electroreduction using theoretical and experimental approaches.
  • To establish a framework for designing high-performance catalysts for CO2 valorization.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to study the electronic structure and reaction pathways.
  • Transition-state analysis and thermodynamic calculations were performed to determine energy barriers and product selectivity.
  • Electrochemical experiments, including chronoamperometry and flow-cell testing, were conducted to validate theoretical predictions.

Main Results:

  • Phosphorus (P) and Selenium (Se) doping stabilized Cu3 clusters and enhanced CO adsorption.
  • Doping significantly lowered the energy barrier for the rate-determining C-C coupling step (CO + CHO → COCHO) to 0.84 eV (P) and 0.92 eV (Se).
  • The Se-modified catalyst achieved a Faradaic efficiency of ~54% for ethylene production at 250 mA cm-2 and demonstrated stable operation for 30 hours.

Conclusions:

  • Heteroatom doping, specifically with P and Se, effectively promotes C-C coupling for CO2-to-C2H4 conversion.
  • Charge-asymmetric sites generated by doping strengthen key intermediate binding and facilitate ethylene formation over ethanol.
  • The study highlights the synergistic potential of theoretical modeling and experimental validation in designing advanced electrocatalysts for CO2 utilization.