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Updated: Sep 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Deprotonated of layered double hydroxides during electrocatalytic water oxidation for multi-cations intercalation
Bowen Jin1, Jianxiong Gao1, Yunqi Zhang1
1State Key Laboratory of Chemical Resource Engineering Beijing University of Chemical Technology Beijing China.
Abstract:
Aqueous rechargeable batteries using abundant multi-ion cations have received increasing attention in the energy storage field for their high safety and low cost. Layered double hydroxides (LDHs) possess a two-dimensional structure and exhibit great potential as cathodes for multi-ion intercalation. However, the insufficient active sites of LDHs result in low capacities in the discharging process. Interestingly, the LDHs after the deprotonation process exhibit favorable electrochemical performance of multi-cation intercalation. The deprotonation process of LDHs has been widely found in the oxygen evolution reaction and energy storage field, where LDHs lose H in laminates and converts to deprotonated γ-phase MOOHs (MOOs). Herein, we take a comprehensive overview of the dynamics structure transformation of the deprotonation process of LDHs. Furthermore, the development of advanced aqueous battery cathode and metal battery anode based on deprotonated LDHs for energy storage is explored and summarized. Finally, the perspective of deprotonated LDHs in the energy storage field is discussed.
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