Stabilizing polysulfide shuttle while ensuring high sulfur loading holds the key to realizing high energy density of lithium−sulfur (Li−S) batteries. Herein we present our first-principles calculation on borophene as host of cathode in Li−S battery. The adsorption energies of sulfur cluster (S 8 ) and its discharge products (Li 2 S 8 , Li 2 S 6 , Li 2 S 4 , Li 2 S 2 , and Li 2 S) on borophene are calculated. Our results indicate that borophene host can trap lithium polysulfides stably and effectively, which could avoid shuttle effect and improve the utilization of active material. The band structure of the adsorption structures shows that the borophene−sulfur cluster is metallic, while partial charge density proves that the conductivity is mainly due to the metallic borophene substrate. Such favorable electrical conductivity is helpful to the cathode charge/discharge processes. Therefore, borophene could be a promising host for S cathode due to its strong adsorption, high conductivity, and small deformation.
Layered metal sulfides
(LMSs) with larger interlayer spacing are
suitable for Li+ intercalation/extraction and possess relatively
higher theoretical specific capacity than commercial graphite. However,
pure LMSs show inherent low conductivity and irreversible huge volume
expansion in lithium uptakes. In this work, we introduce an interesting
van der Waals heterojunction between two popular LMSs, i.e., MoS2/SnS2 van der Waals heterojunction grown on reduced
graphene oxide (MoS2/SnS2-rGO), which is synthesized
by a facile hydrothermal process. The MoS2/SnS2-rGO nanocomposite exhibits a remarkable interface synergistic effect
due to the weak van der Waals interaction on their nanocrystalline,
which leads to an enhanced energy storage performance compared with
MoS2-rGO and SnS2-rGO. The MoS2/SnS2-rGO exhibits better cycling stability of 894 mAh g–1 at 200 mA g–1 after 55 cycles and excellent rate
performance of 590 mAh g–1 at 1 A g–1 for LIBs. This work proposes that weaker van der Waals interactions
between the LMS can induce much more layer space for Li+ in LIBs, which might be another way to improve the storage performance
of LIBs.
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