Theoretical investigation of pillar[4]quinone as a cathode active material for lithium-ion batteries

The applicability of a novel macrocyclic multicarbonyl 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 center dot center dot center dot O bridge bonding, and Li center dot center dot center dot phenyl noncovalent interactions. Calculations also indicated that, during the LIB discharging process, P4Q could yield a specific capacity of 446 mAh g(-1) through 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.