Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation

Area of Science:

• Materials Science
• Computational Chemistry
• Catalysis

Background:

• Carbon monoxide (CO) is a toxic gas requiring efficient detection and removal methods.
• Graphene-based materials are explored for catalytic applications due to their unique electronic properties.
• Tungsten (W) incorporation into graphene can modify its catalytic performance.

Purpose of the Study:

• To investigate the CO oxidation mechanism on W-embedded graphene using theoretical calculations.
• To compare the catalytic activity of W-embedded graphene with single and double vacancies.
• To provide insights for designing advanced catalysts for CO detection and removal.

Main Methods:

• Density functional theory (DFT) calculations were employed.
• The M06-2X functional was utilized for electronic structure calculations.
• Two models, W-single vacancy (W-SV) and W-double vacancy (W-DV) graphene, were studied.

Main Results:

• CO oxidation on W-SV-graphene follows the Langmuir-Hinshelwood (LH) mechanism.
• CO oxidation on W-DV-graphene favors the Eley-Rideal (ER) mechanism.
• W-embedded graphene surfaces exhibit distinct catalytic activities at different reaction stages.

Conclusions:

• W-embedded graphene is a potential catalyst for CO oxidation.
• The specific vacancy structure (single vs. double) influences the dominant reaction mechanism.
• These findings offer a valuable reference for developing high-efficiency catalysts for toxic gas management.