Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: A first principles study

Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: A first principles... Article history: We used density functional theory calculations (DFT) to search the potential of pristine as well as Pt- Received 25 September 2015 decorated graphene sheets as adsorbent/gas sensors for NO by considering the electronic properties Received in revised form 7 November 2015 of NO on these two surfaces. We found much higher adsorption energy, higher charge transfer, lower Accepted 12 November 2015 connecting distance, and higher orbital hybridizing of NO gas molecule on Pt-decorated graphene than Available online 18 November 2015 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 Keywords: −1 physisorption of NO on pristine graphene with adsorption energy of −24 kJ mol while in contrast much Nanostructure sensor −1 higher adsorption energy of −199 kJ mol is achieved upon adsorption of NO on Pt-decorated graphene Pt-decorated graphene which is in the range of chemisorption. Density functional study © 2015 Elsevier B.V. All rights reserved. Gas sensor Density of states 1. Introduction the challenges and opportunities of using these materials toward gas sensor. Graphene is especially subjected to doping and chemi- Graphene as http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Surface Science Elsevier

Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: A first principles study

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Publisher
Elsevier
Copyright
Copyright © 2015 Elsevier B.V.
ISSN
0169-4332
eISSN
1873-5584
D.O.I.
10.1016/j.apsusc.2015.11.126
Publisher site
See Article on Publisher Site

Abstract

Article history: We used density functional theory calculations (DFT) to search the potential of pristine as well as Pt- Received 25 September 2015 decorated graphene sheets as adsorbent/gas sensors for NO by considering the electronic properties Received in revised form 7 November 2015 of NO on these two surfaces. We found much higher adsorption energy, higher charge transfer, lower Accepted 12 November 2015 connecting distance, and higher orbital hybridizing of NO gas molecule on Pt-decorated graphene than Available online 18 November 2015 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 Keywords: −1 physisorption of NO on pristine graphene with adsorption energy of −24 kJ mol while in contrast much Nanostructure sensor −1 higher adsorption energy of −199 kJ mol is achieved upon adsorption of NO on Pt-decorated graphene Pt-decorated graphene which is in the range of chemisorption. Density functional study © 2015 Elsevier B.V. All rights reserved. Gas sensor Density of states 1. Introduction the challenges and opportunities of using these materials toward gas sensor. Graphene is especially subjected to doping and chemi- Graphene as

Journal

Applied Surface ScienceElsevier

Published: Jan 1, 2016

References

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