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Issue 44, 2013
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Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage

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Abstract

The structural and mechanical properties of graphene-like honeycomb monolayer structures of MoS2 (g-MoS2) under various large strains are investigated using density functional theory (DFT). g-MoS2 is mechanically stable and can sustain extra large strains: the ultimate strains are 0.24, 0.37, and 0.26 for armchair, zigzag, and biaxial deformation, respectively. The in-plane stiffness is as high as 120 N m−1 (184 GPa equivalently). The third, fourth, and fifth order elastic constants are indispensable for accurate modeling of the mechanical properties under strains larger than 0.04, 0.07, and 0.13 respectively. The second order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure while the Poisson ratio monotonically decreases with increasing pressure. With the prominent mechanical properties including large ultimate strains and in-plane stiffness, g-MoS2 is a promising candidate of elastic energy storage for clean energy. It possesses a theoretical energy storage capacity as high as 8.8 MJ L−1 and 1.7 MJ kg−1, or 476 W h kg−1, larger than a Li-ion battery and is environmentally friendly.

Graphical abstract: Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage

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Publication details

The article was received on 09 Jul 2013, accepted on 20 Sep 2013 and first published on 24 Sep 2013


Article type: Paper
DOI: 10.1039/C3CP52879K
Citation: Phys. Chem. Chem. Phys., 2013,15, 19427-19437
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    Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage

    Q. Peng and S. De, Phys. Chem. Chem. Phys., 2013, 15, 19427
    DOI: 10.1039/C3CP52879K

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