Engineering

Chemical physics

Lithium (medication)

Metallurgy

Materials science

Anchoring

Density functional theory

Endocrinology

Psychiatry

Molecule

Chemical engineering

Cognitive science

Physical chemistry

Nanotechnology

Organic chemistry

Psychology

van der Waals force

Computational chemistry

Sulfur

Monolayer

Structural engineering

Medicine

Chemistry

Electrode

Electrolyte

Carbon

The shuttle effect caused by polysufides dissolution and diffusion in electrolyte solutions severely hinders the practical application of LiS batteries. To overcome this problem for achieving long cycle life and high rate performance, anchoring materials are highly desirable. In this work, for the first time, we explore the anchoring behaviors of polysulfides on C3B and C3N monolayers with reference to pristine graphene by using density functional theory computations. The complicated anchoring mechanisms are further explored by analyzing the competition between van der Waals, electrostatic, and chemical interactions. Our results suggest that C3B monolayer shows the best anchoring performance for lithium polysulfides due to the strong chemical interaction induced by charge transfer while C3N monolayer has relative weak anchoring effect due to the electrostatic interaction. Based on the enhanced conductivity, strong anchoring ability, and improved rate capability, C3B monolayer shows the promise as an anchoring material for lithium-sulfur batteries.

C3B monolayer as an anchoring material for lithium-sulfur batteries