CO oxidation catalyzed by the single Co atom embedded hexagonal boron nitride nanosheet: a DFT-D study

Area of Science:

• Heterogeneous catalysis
• Materials science
• Surface chemistry

Background:

• Single atom catalysts (SACs) on 2D materials offer unique reactivity.
• Hexagonal boron nitride (h-BN) is a promising support for SACs.
• Carbon monoxide (CO) oxidation is a critical chemical process.

Purpose of the Study:

• Investigate CO oxidation on single cobalt atoms supported by h-BN.
• Determine the preferred site and stability of the single cobalt atom.
• Elucidate the reaction mechanisms and energy barriers for CO oxidation.

Main Methods:

• First-principles calculations with dispersion-correction.
• Density Functional Theory (DFT) simulations.
• Analysis of reaction pathways and transition states.

Main Results:

• The single cobalt atom preferentially anchors in a boron vacancy on h-BN with high stability.
• Three CO oxidation mechanisms (Eley-Rideal, Langmuir-Hinshelwood, and termolecular Eley-Rideal) were identified.
• Low reaction barriers (0.59, 0.55, and 0.41 eV) indicate feasibility at low temperatures.

Conclusions:

• Single cobalt atoms on h-BN are highly active for CO oxidation.
• Multiple reaction pathways contribute to the catalytic process.
• This research provides insights for designing cost-effective single-atom catalysts.