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Sensing propensity of a defected graphane sheet towards CO, H2O and NO2
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden.
2014 (English)In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 25, no 32, 325501- p.Article in journal (Refereed) Published
Abstract [en]

We have used density functional theory to investigate the sensing property of a hydrogenated graphene sheet (graphane) towards CO, H2O and NO2 gas molecules. Though the pristine graphane sheet is found not to have sufficient affinity towards the mentioned gas molecules, the defected sheet (removing few surface H atoms) has a strong affinity towards the gas molecules. While CO and H2O are found to be weakly physisorbed, the NO2 molecules are found to be strongly chemi-sorbed to the defected graphane sheet. With NO2, the N(p) and O(p) states are found to have strong hybridization with the most active C(p) states which lie at the defected site of the graphane sheet. While increasing the coverage effect of the mentioned gas molecules toward the defected sheet, the adsorption energies do not change significantly. At the same time, the work function of the defected graphane sheet shows an increasing trend while adsorbed with CO, H2O and NO2 gas molecules, opening up the possibilities for a future gas sensor.

Place, publisher, year, edition, pages
2014. Vol. 25, no 32, 325501- p.
Keyword [en]
graphane, sensing, defect
National Category
Nano Technology
Identifiers
URN: urn:nbn:se:kth:diva-149498DOI: 10.1088/0957-4484/25/32/325501ISI: 000339613400007Scopus ID: 2-s2.0-84905054114OAI: oai:DiVA.org:kth-149498DiVA: diva2:740044
Note

QC 20140822

Available from: 2014-08-22 Created: 2014-08-22 Last updated: 2017-12-05Bibliographically approved

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  • apa
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