Min, Dong Joo Lee, Kyunam Park, Hyunji Kwon, Ji Eon Park, Soo Young 2024-01-19T15:32:12Z 2024-01-19T15:32:12Z 2021-09-02 2021-02 1420-3049 https://pubs.kist.re.kr/handle/201004/117470 Herein, we tune the redox potential of 3,6-diphenyl-1,2,4,5-tetrazine (DPT) by introducing various electron-donating/withdrawing groups (methoxy, t-butyl, H, F, and trifluoromethyl) into its two peripheral benzene rings for use as electrode material in a Li-ion cell. By both the theoretical DFT calculations and the practical cyclic voltammetry (CV) measurements, it is shown that the redox potentials (E-1/2) of the 1,2,4,5-tetrazines (s-tetrazines) have a strong correlation with the Hammett constant of the substituents. In Li-ion coin cells, the discharge voltages of the s-tetrazine electrodes are successfully tuned depending on the electron-donating/withdrawing capabilities of the substituents. Furthermore, it is found that the heterogeneous electron transfer rate (k(0)) of the s-tetrazine molecules and Li-ion diffusivity (D-Li) in the s-tetrazine electrodes are much faster than conventional electrode active materials. English Multidisciplinary Digital Publishing Institute (MDPI) Redox Potential Tuning of s-Tetrazine by Substitution of Electron-Withdrawing/Donating Groups for Organic Electrode Materials Article 10.3390/molecules26040894 1 Molecules, v.26, no.4 Molecules 26 4 Y scie scopus 000624180000001 2-s2.0-85101489893 Biochemistry & Molecular Biology Chemistry, Multidisciplinary Biochemistry & Molecular Biology Chemistry Article s-tetrazine organic electrode Li ion battery potential tuning