First-Principles-Based Insight into Electrochemical Reactivity in a Cobalt-Carbonate-Hydroxide Pseudocapacitor.

ABSTRACT: Cobalt carbonate hydroxide (CCH) is a pseudocapacitive material with remarkably high capacitance and cycle stability. Previously, it was reported that CCH pseudocapacitive materials are orthorhombic in nature. Recent structural characterization has revealed that they are hexagonal in nature; however, their H positions still remain unclear. In this work, we carried out first-principles simulations to identify the H positions. We then considered various fundamental deprotonation reactions inside the crystal and computationally evaluated the electromotive forces (EMF) of deprotonation (V _dp). Compared with the experimental potential window of the reaction (<0.6 V (vs saturated calomel electrode (SCE)), the computed V _dp (vs SCE) value (3.05 V) was beyond th

SUBMITTER: Oqmhula K 

PROVIDER: S-EPMC9948173 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature