Anomalous Enhancement of Mechanical Properties in the Ammonia Adsorbed Defective Graphene.
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, CO2and O2) adsorption on the mechanical strength of perfect/defective graphene. The NH3molecule 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.
School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Gardens Point Campus, QLD 4001, Brisbane, Australia.
Fengxian
F
Ma
School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Gardens Point Campus, QLD 4001, Brisbane, Australia.
Yalong
Y
Jiao
School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Gardens Point Campus, QLD 4001, Brisbane, Australia.
Yuantong
Y
Gu
CSIRO Data61, Molecular and Materials Modelling, Docklands 3008 VIC, Australia.
Ante
A
Bilic
Institute for Frontier Materials, Deakin University, Waurn Ponds, VIC 3216, Australia.
Ying
Y
Chen
Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, San Juan, Puerto Rico 00931, United States.
Zhongfang
Z
Chen
School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Gardens Point Campus, QLD 4001, Brisbane, Australia.
Aijun
A
Du
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