Heteroatom-bridged pillar[4]quinone: evolutionary active cathode material for lithium-ion battery using density functional theory

Quinone-based macrocyclic compounds have been proposed as promising electrode materials for rechargeable lithium-ion batteries (LIBs). To improve the electrochemical performance, in this paper, two heteroatom-bridged pillar[4]quinones (namely, oxa- and thia-pillar[4]quinones) are presented as active cathode materials for LIBs. The geometry structures, electronic structural properties, and electrochemical properties of these new species are calculated by Density Functional Theory (DFT) at the M06-2X/6-31G(d,p) level of theory. Two heteroatom-bridged pillar[4]quinones possess higher theoretical specific capacity (659 mA h g(-1) and 582 mA h g(-1) for oxa- and thia- pillar[4]quinones, respectively) than that of parental pillar[4]quinone (446 mA h g(-1)). The electrochemical performances of oxa- and thia-pillar[4]quinones are predicted theoretically to be superior to those of pillar[4]quinone as cathode material for LIBs. Compared with oxa-pillar[4]quinone, thia-pillar[4]quinone is predicted to be slightly more suitable as cathode electrode material. These results may provide fresh ideas and guidelines for enhancing the performance of quinones organic electrode materials for LIBs.

Automated summary

Two heteroatom-bridged pillar[4]quinones, namely oxa- and thia-pillar[4]quinones, are proposed as active cathode materials for rechargeable lithium-ion batteries in this study. The theoretical specific capacity of these new species is higher than that of the parental pillar[4]quinone, suggesting their potential superiority as cathode materials for LIBs. The results may offer new ideas and guidelines for enhancing the performance of quinone-based organic electrode materials for lithium-ion batteries.