期刊
ADVANCED THEORY AND SIMULATIONS
卷 5, 期 3, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adts.202100305
关键词
2D materials; absorption; fast diffusion; lithium-sulfur battery; shuttle effect
资金
- National Natural Science Foundation of China [11974091, 21673025, 21973023]
- Open Projects of State Key Laboratory of Intense Pulsed Radiation Simulation and Effect [SKLIPR2020]
The study reveals the potential of Janus-polar two dimensional electrode materials in enhancing the electrochemical performance of lithium-sulfur batteries by effectively suppressing shuttle effect. The Janus Phosphorus Nitride monolayer with blue phosphorene phase demonstrates strong adsorption energies for sulfur electrode clusters and extremely low diffusion barriers for lithium ions and sulfur clusters.
The performance of lithium-sulfur (Li-S) battery is strongly dependent on the sulfur electrodes materials. Due to the chemical interaction between electrodes and intermediates produced in charging and discharging process, the Janus-polar two dimensional (2D) electrode materials can enhance the electrochemical performance of Li-S battery by overcoming shuttle effect and increasing diffusion rates. Here, it is explored the structural, electronic, and dynamic characteristics of Li ion, S-8 cluster, and lithium polysulfides adsorbed over Janus Phosphorus Nitride monolayer with blue phosphorene phase (b-PN) by using first-principles calculations. The reported findings highlight potential of the b-PN monolayer as a good host material, given that the large absorption energies of different clusters vary from -0.47 to -3.78 eV, which can suppress shuttle effect effectively. These strong adsorptions are origin from the chemical interaction between nitrogen atoms of the b-PN and Li atoms in lithium polysulfides in present work. Particularly, it is predicted that b-PN monolayer has extremely small diffusion barriers for Li ion and Li2S8 clusters of 0.10 and 0.03 eV, which leading to a higher battery charge and discharge rate than reported graphene and MoS2. It is hoped that this efficient strategy for promising host materials of sulfur-electrode guides the development of next-generation lithium-sulfur batteries.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据