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Phosphorene Supported Single-Atom Catalysts for CO Oxidation: A Computational Study.

Sambath Baskaran1, Cong-Qiao Xu1, Ya-Fei Jiang1

  • 1Department of Chemistry, Southern University of Science and Technology, Shenzhen, 518055, China.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|December 8, 2020
PubMed
Summary
This summary is machine-generated.

Single-atom catalysts (SACs) on phosphorene show promise for CO oxidation. Ruthenium-decorated phosphorene exhibits high catalytic activity via the trimolecular Eley-Rideal mechanism under mild conditions.

Keywords:
CO oxidation reactiondensity functional theoryphosphorenereaction mechanismsingle-atom catalyst

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Area of Science:

  • Materials Science
  • Catalysis
  • Computational Chemistry

Background:

  • Single-atom catalysts (SACs) offer high catalytic activity for heterogeneous catalysis.
  • Developing efficient SACs is critical for industrial applications.
  • Phosphorene (Pn) is a novel 2D material with potential catalytic properties.

Purpose of the Study:

  • To investigate the geometric configuration, electronic structure, stability, and catalytic performance of phosphorene-supported single metal atoms (M=Ru, Rh, Pd, Ir, Pt, Au).
  • To identify promising SACs for CO oxidation reactions.
  • To elucidate the reaction mechanism and energy barriers involved.

Main Methods:

  • Density functional theory (DFT) calculations.
  • Ab initio molecular dynamics simulations.
  • Evaluation of adsorption energies and reaction pathways (Eley-Rideal, Langmuir-Hinshelwood, trimolecular Eley-Rideal).

Main Results:

  • Single metal atoms preferentially occupy the hollow site of phosphorene.
  • Ruthenium-decorated phosphorene (Ru-Pn) demonstrated significant potential as a catalyst.
  • Ru-Pn exhibits outstanding catalytic activity for CO oxidation via the trimolecular Eley-Rideal mechanism with a low energy barrier of 0.44 eV.

Conclusions:

  • Phosphorene-supported SACs, particularly Ru-Pn, are highly promising for low-temperature CO oxidation.
  • This study provides a new strategy for designing 2D material-based SACs.
  • Ru-Pn offers a potential pathway for efficient and mild CO oxidation catalysis.