Journal
APPLIED SURFACE SCIENCE
Volume 360, Issue -, Pages 1041-1046Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2015.11.126
Keywords
Nanostructure sensor; Pt-decorated graphene; Density functional study; Gas sensor; Density of states
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Funding
- Iran Nanotechnology Initiative Council, Iran
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We used density functional theory calculations (DFT) to search the potential of pristine as well as Pt-decorated graphene sheets as adsorbent/gas sensors for NO by considering the electronic properties of NO on these two surfaces. We found much higher adsorption energy, higher charge transfer, lower connecting distance, and higher orbital hybridizing of NO gas molecule on Pt-decorated graphene than pristine graphene. We used orbital analysis including density of states as well as frontier molecular orbital study for NO-surface systems because of more understanding of the kind of interaction. Our results reveal physisorption of NO on pristine graphene with adsorption energy of -24 kJ mol(-1) while in contrast much higher adsorption energy of -199 kJ mol(-1) is achieved upon adsorption of NO on Pt-decorated graphene which is in the range of chemisorption. (C) 2015 Elsevier B.V. All rights reserved.
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