Journal
MATERIALS RESEARCH EXPRESS
Volume 3, Issue 6, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/2053-1591/3/6/064001
Keywords
MoS2; intercalation kinetics; rechargeable batteries; magnesium; sodium; lithium; density functional theory
Categories
Funding
- Office of Naval Research [N00014-13-1-0543]
- National Science Foundation [CMMI-1400261]
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0011983]
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
- NSF [ACI-1053575]
- NSF-MRI [ACI-1531814]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1531814] Funding Source: National Science Foundation
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [1400261] Funding Source: National Science Foundation
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Layered materials, such as the transition metal dichalcogenide molybdenum disulfide (MoS2), are promising materials for ion storage in electrodes of rechargeable batteries. To extend the application range of these materials to ions beyond lithium-ions, we used van der Waals corrected density functional theory simulations to study the intercalation and diffusion of lithium (Li), sodium (Na), and magnesium (Mg) in the 2H structure of MoS2 as a function of interlayer spacing. All three species exhibit an optimal intercalation energy, which is reached at about 11% expansion for Li and Mg, and 23% expansion for Na. Similarly, the slow diffusion kinetics of large Na and divalent Mg-ions can be improved by layer expansion. When the interlayer spacing is increased by about 35% from its equilibrium value, the diffusion of Na and Mg-ions becomes more facile than the diffusion of small, monovalent Li-ions, with diffusion barriers similar to those of Li in graphene. Our results indicate that interlayer expansion is a promising technique to improve intercalation kinetics and thermodynamics for large and/or multivalent ions in MoS2, which can be a major limitation to battery performance. The rationalization of our results in terms of bonding geometries forms the basis of a battery electrode design framework with applications for a wide range of layered materials.
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