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Anomalous enhancement of mechanical properties in the ammonia adsorbed defective graphene

Ma, Fengxian, Jiao, Yalong, Gu, Yuantong, Bilic, Ante, Chen, Ying, Chen, Zhongfang and Du, Aijun 2016, Anomalous enhancement of mechanical properties in the ammonia adsorbed defective graphene, Scientific reports, vol. 6, pp. 1-6, doi: 10.1038/srep33810.

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Title Anomalous enhancement of mechanical properties in the ammonia adsorbed defective graphene
Author(s) Ma, Fengxian
Jiao, Yalong
Gu, Yuantong
Bilic, Ante
Chen, YingORCID iD for Chen, Ying orcid.org/0000-0002-7322-2224
Chen, Zhongfang
Du, Aijun
Journal name Scientific reports
Volume number 6
Article ID 33810
Start page 1
End page 6
Total pages 6
Publisher Nature Publishing Group
Place of publication London, Eng.
Publication date 2016
ISSN 2045-2322
Keyword(s) Materials chemistry
Materials science
Science & Technology
Multidisciplinary Sciences
Science & Technology - Other Topics
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
AB-INITIO
1ST-PRINCIPLES CALCULATIONS
GRAPHITE OXIDE
GAS MOLECULES
BASIS-SET
ADSORPTION
MONOLAYER
DEGRADATION
Summary Pure graphene is known as the strongest material ever discovered. However, the unavoidable defect formation in the fabrication process renders the strength of defective graphene much lower (~14%) than that of its perfect counterpart. By means of density functional theory computations, we systematically explored the effect of gas molecules (H2, N2, NH3, CO, CO2 and O2) adsorption on the mechanical strength of perfect/defective graphene. The NH3 molecule is found to play a dominant role in enhancing the strength of defective graphene by up to ~15.6%, while other gas molecules decrease the strength of graphene with varying degrees. The remarkable strength enhancement can be interpreted by the decomposition of NH3, which saturates the dangling bond and leads to charge redistribution at the defect site. The present work provides basic information for the mechanical failure of gas-adsorbed graphene and guidance for manufacturing graphene-based electromechanical devices.
Language eng
DOI 10.1038/srep33810
Field of Research 100708 Nanomaterials
Socio Economic Objective 0 Not Applicable
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2016, The Authors
Free to Read? Yes
Use Rights Creative Commons Attribution licence
Persistent URL http://hdl.handle.net/10536/DRO/DU:30086756

Document type: Journal Article
Collections: Institute for Frontier Materials
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Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.