Journal
APPLIED SURFACE SCIENCE
Volume 545, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2020.148770
Keywords
Heterostructure; Lithium-sulfur batteries; Shuttle effect; Anchoring material; First-principles study
Categories
Funding
- National Natural Science Foundation of China [61774023]
- Scientific and Technological Development Project of Jilin Province [201901010008JH]
- Scientific and Technological Development Project of China [201901010008JH]
- Changchun Planning Project of Science and Technology [17DY028]
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The novel 2D bonding heterostructure, consisting of hexagonal borophene monolayer bonding with two blue phosphorene layers, shows high stability, good conductivity, and high inplane stiffness. It has been theoretically proven to be promising as an anchoring material for Li-S batteries, as it can effectively suppress shuttle effect and inhibit the agglomeration of lithium polysulfides.
A novel 2D bonding heterostructure consisting of hexagonal borophene monolayer bonding with two blue phosphorene layers was designed theoretically, which possesses high stability, good conductivity and high inplane stiffness. Subsequently, the heterostructure as an anchor material for lithium-sulfur (Li-S) batteries was investigated systematically by using density functional theory. Our results indicate that lithium polysulfides on the heterostructure have appropriate adsorption energies (0.60-2.68 eV) and moderate diffusion barriers (0.09-0.31 eV), which can suppress the shuttle effect and inhibit the agglomeration of lithium polysulfides. Therefore, the novel heterostructure can hold great promise as an anchoring material for Li-S batteries.
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