Design rules of heteroatom-doped graphene to achieve high performance lithium-sulfur batteries: Both strong anchoring and catalysing based on first principles calculation.

A number of observations have been reported on chemical capture and catalysis of anchoring materials for lithium-sulfur batteries. Here, we propose the design principles for the chemical functioned graphene as an anchor material to realize both strong chemical trapping and catalysis. Through the first principle, the periodic law is calculated from the theory.