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 pillarquinones (namely, oxa- and thia-pillarquinones) 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 pillarquinones possess higher theoretical specific capacity (659 mA h g-1 and 582 mA h g-1 for oxa- and thia- pillarquinones, respectively) than that of parental pillarquinone (446 mA h g-1). The electrochemical performances of oxa- and thia-pillar[ 4]quinones are predicted theoretically to be superior to those of pillarquinone as cathode material for LIBs. Compared with oxa-pillarquinone, thia-pillarquinone 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.
Two heteroatom-bridged pillarquinones, Oxapillarquinone and Thiapillarquinone, are proposed as the electrode active molecules. The lithium storage mechanisms and electrochemical properties are investigated by using DFT calculations. The results show that the heteroatom-bridged pillarquinones are predicted theoretically to exihibit a better electrode material performance than the parent pillarquinone
Volume 134, 2022
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