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

Journal Article · Wed Jun 24 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4917939· OSTI ID:22490408

Thapa, Ranjit ^[1]; Reddy, C. Prakash ^[2]

---

1. SRM Research Institute, SRM University, Kattankulathur 603203, Tamil Nadu (India)
2. Department of Physics and Nanotechnology, SRM University, Kattankulathur 603203, Tamil Nadu (India)

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

• OSTI ID: 22490408
• Journal Information: AIP Conference Proceedings, Vol. 1665, Issue 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CARBON DIOXIDE
CARBON MONOXIDE
CATALYSTS
DENSITY FUNCTIONAL METHOD
ENERGY GAP
LAYERS
OXIDATION
SEMICONDUCTOR MATERIALS
SILICON CARBIDES
SURFACES