[15a-D505-1~7] 1.4 Energy conversion, storage, resources and environment

[15a-D505-1] Ab initio-Based Insight into Electrochemical Reactivity in a Cobalt-Carbonate-Hydroxide

〇(DC)Kenji Okumura¹, Toma Takahiro¹, Ryo Maezono¹, Kenta Hongo² (1.JAIST-Inf, 2.JAIST-RCACI)

Keywords:pseudo capacitor, Cobalt Carbonate Hydroxide, ab initio electromotive force evaluation

Cobalt carbonate hydroxide (CCH), a pseudo-capacitor material has been reported to have excellent capacitor properties. However, its crystal structure characterization is insufficient. Therefore, theoretical analysis of electrochemical reactions in the CCH phase has not been performed. In this research, we predicted the location of unidentified Co vacancies/structural water sites in CCH crystals by ab initio calculations. Furthermore, the validity of the charging reaction of deprotonation inside the crystal was evaluated by ab initio electromotive force evaluation.