First Principle Identification of SiC Monolayer as an Efficient Catalyst for CO Oxidation.

Using density functional theory, we investigated the electronic properties of SiC monolayer and tested its catalytic activity toward CO oxidation. The planar nature of a SiC monolayer is found to stable and is a high band gap semiconductor. CO interacts physically with SiC surface, whereas O₂ is adsorbed with moderate binding. CO oxidation on SiC monolayer prefers the Eley Rideal mechanism over the Langmuir Hinshelwood mechanism, with an easily surmountable activation barrier during CO₂ formation. Overall metal free SiC monolayer can be used as efficient catalyst for CO oxidation. [ABSTRACT FROM AUTHOR]