title: Theoretical investigation of pillar[4]quinone as a cathode active material for lithium-ion batteries.
abstract: The applicability of a novel macrocyclic multi-carbonyl compound, pillar[4]quinone (P4Q), as the cathode active material for lithium-ion batteries (LIBs) was assessed theoretically. The molecular geometry, electronic structure, Li-binding thermodynamic properties, and the redox potential of P4Q were obtained using density functional theory (DFT) at the M06-2X/6-31G(d,p) level of theory. The results of the calculations indicated that P4Q interacts with Li atoms via three binding modes: Li-O ionic bonding, O-Li···O bridge bonding, and Li···phenyl noncovalent interactions. Calculations also indicated that, during the LIB discharging process, P4Q could yield a specific capacity of 446 mAh g-1through the utilization of its many carbonyl groups. Compared with pillar[5]quinone and pillar[6]quinone, the redox potential of P4Q is enhanced by its high structural stability as well as the effect of the solvent. These results should provide the theoretical foundations for the design, synthesis, and application of novel macrocyclic carbonyl compounds as electrode materials in LIBs in the future. Graphical Abstract Schematic representation of the proposed charge-discharge mechanism of Pillar[4]quinone as cathode for lithium-ion batteries.
authors.affiliation: School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225002, China.
authors.forename: Long
authors.initials: L
authors.lastname: Huan
authors.affiliation: School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225002, China. xieju@yzu.edu.cn.
authors.forename: Ju
authors.initials: J
authors.lastname: Xie
authors.affiliation: School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225002, China. chenming@yzu.edu.cn.
authors.forename: Ming
authors.initials: M
authors.lastname: Chen
authors.affiliation: School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225002, China.
authors.forename: Guowang
authors.initials: G
authors.lastname: Diao
authors.affiliation: School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225002, China.
authors.forename: Rongfang
authors.initials: R
authors.lastname: Zhao
authors.affiliation: School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225002, China.
authors.forename: Tongfei
authors.initials: T
authors.lastname: Zuo
keywords: Density functional theory; Lithium-ion battery; Pillar[4]quinone; Redox potential