DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search... Article history: The adsorption behaviors of toxic gas molecules (NO, CO, NO , and NH ) on the graphene-like boron 2 3 Received 1 June 2017 carbide (BC ) are investigated using first-principle density functional theory. The graphene-like BC 3 3 Received in revised form 3 August 2017 monolayer is a semiconductor with a band gap of 0.733 eV. It is discovered that all the above gas molecules Accepted 7 August 2017 are chemisorbed on the BC sheet while they retain their molecular forms. It is also revealed that the NO 3 2 Available online 9 August 2017 gas molecule could be dissociated into NO and O species through the adsorption process. The amounts of charge transfer upon adsorption of CO and NH gas molecules on the BC are found to be small. The band 3 3 Keywords: gap changes in BC as a result of interactions with CO and NH are only 4.63% and 16.7%, indicating that 3 3 Boron carbide the BC -based sensor has a low and moderate sensitivity to CO and NH , respectively. Contrariwise, upon 3 3 BC adsorption of NO or NO on the BC , significant charges are transferred from the molecules http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Surface Science Elsevier

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

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Publisher
Elsevier
Copyright
Copyright © 2017 Elsevier B.V.
ISSN
0169-4332
eISSN
1873-5584
D.O.I.
10.1016/j.apsusc.2017.08.048
Publisher site
See Article on Publisher Site

Abstract

Article history: The adsorption behaviors of toxic gas molecules (NO, CO, NO , and NH ) on the graphene-like boron 2 3 Received 1 June 2017 carbide (BC ) are investigated using first-principle density functional theory. The graphene-like BC 3 3 Received in revised form 3 August 2017 monolayer is a semiconductor with a band gap of 0.733 eV. It is discovered that all the above gas molecules Accepted 7 August 2017 are chemisorbed on the BC sheet while they retain their molecular forms. It is also revealed that the NO 3 2 Available online 9 August 2017 gas molecule could be dissociated into NO and O species through the adsorption process. The amounts of charge transfer upon adsorption of CO and NH gas molecules on the BC are found to be small. The band 3 3 Keywords: gap changes in BC as a result of interactions with CO and NH are only 4.63% and 16.7%, indicating that 3 3 Boron carbide the BC -based sensor has a low and moderate sensitivity to CO and NH , respectively. Contrariwise, upon 3 3 BC adsorption of NO or NO on the BC , significant charges are transferred from the molecules

Journal

Applied Surface ScienceElsevier

Published: Jan 1, 2018

References

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