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Related Concept Videos

Catalysis02:50

Catalysis

30.0K
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.
30.0K
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

3.8K
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...
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Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation.

Yong-Chao Rao1, Xiang-Mei Duan

  • 1Department of Physics, Faculty of Science, Ningbo University, Ningbo 315211, P. R. China. duanxiangmei@nbu.edu.cn.

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Single atom catalysts featuring palladium (Pd) or platinum (Pt) on carbon nitride (CN) show high stability for CO oxidation. Pd@CN favors a tri-molecular mechanism, while Pt@CN prefers Langmuir-Hinshelwood.

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Area of Science:

  • Materials Science
  • Catalysis
  • Computational Chemistry

Background:

  • Single atom catalysts (SACs) on 2D materials are effective for various catalytic reactions.
  • Carbon nitride (CN) is a promising 2D material for catalyst support.

Purpose of the Study:

  • Investigate the catalytic performance of Pd/Pt embedded in planar CN for CO oxidation.
  • Determine the preferred reaction mechanisms and stability of these SACs.

Main Methods:

  • Spin-polarized density functional theory (DFT) calculations were employed.
  • Analyzed adsorption energies, diffusion barriers, and reaction pathways for CO oxidation.

Main Results:

  • Pd/Pt atoms are stably anchored on CN via Pd/Pt-d and N-2p orbital hybridization.
  • Pd@CN favors the tri-molecular Eley-Rideal (TER) mechanism (barrier: 0.48 eV).
  • Pt@CN favors the Langmuir-Hinshelwood (LH) mechanism (barrier: 0.68 eV).

Conclusions:

  • Pd/Pt@CN catalysts exhibit excellent stability for CO oxidation.
  • Orbital hybridization between metal atoms and reactants enhances catalytic activity.
  • Findings expand the catalytic applications of 2D carbon-based materials.