Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage
The structural and mechanical properties of graphene-like honeycomb monolayer structures of MoS 2 (g-MoS 2 ) under various large strains are investigated using density functional theory (DFT). g-MoS 2 is mechanically stable and can sustain extra large strains: the ultimate strains are 0.24, 0.37, an...
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| Published in | Physical chemistry chemical physics : PCCP Vol. 15; no. 44; pp. 19427 - 19437 |
|---|---|
| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
Cambridge
Royal Society of Chemistry
28.11.2013
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| Subjects | |
| Online Access | Get full text |
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| Abstract | The structural and mechanical properties of graphene-like honeycomb monolayer structures of MoS
2
(g-MoS
2
) under various large strains are investigated using density functional theory (DFT). g-MoS
2
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-MoS
2
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.
Strong and flexible MoS
2
monolayer is ideal for elastic energy storage. |
|---|---|
| AbstractList | The structural and mechanical properties of graphene-like honeycomb monolayer structures of MoS
2
(g-MoS
2
) under various large strains are investigated using density functional theory (DFT). g-MoS
2
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-MoS
2
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.
Strong and flexible MoS
2
monolayer is ideal for elastic energy storage. 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. |
| Author | De, Suvranu Peng, Qing |
| AuthorAffiliation | Simulation and Imaging in Medicine Department of Mechanical Center for Modeling Rensselaer Polytechnic Institute Aerospace and Nuclear Engineering |
| AuthorAffiliation_xml | – name: Center for Modeling – name: Simulation and Imaging in Medicine – name: Aerospace and Nuclear Engineering – name: Department of Mechanical – name: Rensselaer Polytechnic Institute |
| Author_xml | – sequence: 1 givenname: Qing surname: Peng fullname: Peng, Qing – sequence: 2 givenname: Suvranu surname: De fullname: De, Suvranu |
| BackLink | http://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=27892306$$DView record in Pascal Francis https://www.ncbi.nlm.nih.gov/pubmed/24126736$$D View this record in MEDLINE/PubMed |
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| Snippet | The structural and mechanical properties of graphene-like honeycomb monolayer structures of MoS
2
(g-MoS
2
) under various large strains are investigated using... The structural and mechanical properties of graphene-like honeycomb monolayer structures of MoS2 (g-MoS2) under various large strains are investigated using... |
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| SubjectTerms | Chemistry Exact sciences and technology General and physical chemistry |
| Title | Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage |
| URI | https://www.ncbi.nlm.nih.gov/pubmed/24126736 https://search.proquest.com/docview/1444858086 |
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