Transition metal decorated phthalocyanine as a potential host material for lithium polysulfides: a first-principles study.

ABSTRACT: The shuttle effect caused by the soluble long-chain lithium polysulfides greatly hinders the practical application of lithium-sulfur (Li-S) batteries. Therefore, the introduction of suitable anchoring materials is more effective to mitigate this problem. Transition metal phthalocyanines (TMPc) are regarded as a new class of sulfur host materials. Here, 4d transition metal (Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd) decorated phthalocyanines are designed and systematically researched for the performance analysis of anchoring S₈/LiPSs by first-principles calculations. The results reveal that the bonding strength of LiPSs can be well adjusted by introducing suitable 4d transition metals into the phthalocyanine structure. The electronic structure analysis indicates the formation of TM-S

SUBMITTER: Xia J 

PROVIDER: S-EPMC9093166 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature