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Title: 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 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.
Authors:
;  [1] ;  [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)
Publication Date:
OSTI Identifier:
22490408
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CARBON DIOXIDE; CARBON MONOXIDE; CATALYSTS; DENSITY FUNCTIONAL METHOD; ENERGY GAP; LAYERS; OXIDATION; SEMICONDUCTOR MATERIALS; SILICON CARBIDES; SURFACES