First principle identification of SiC monolayer as an efficient catalyst for CO oxidation

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First principle identification of SiC monolayer as an efficient catalyst for CO oxidation

Year : 2015

Publisher : American Institute of Physics Inc.subs@aip.org

Source Title : AIP Conference Proceedings

Document Type :

Abstract

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 O 2 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 CO 2 formation. Overall metal free SiC monolayer can be used as efficient catalyst for CO oxidation.