Designing and Tuning the Electronic Structure of Nickel–Vanadium Layered Double Hydroxides for Highly Efficient Oxygen Evolution Electrocatalysis

Despite the considerable efforts in advancing nonprecious-metal candidates as oxygen evolution reaction (OER) electrocatalysts, cost-effective production of efficient and stable catalysts via simple synthesis routes remains to be realized. We report on the experimental and density functional theory (DFT) guidelines of nickel (Ni)–vanadium (V) layered double hydroxides (LDHs) to prepare an optimal electrocatalyst by changing its composition ratio. The optimized Ni0.75V0.25 LDH exhibits the ultralow overpotentials of 200 and 292 mV at the current densities of 10 and 400 mA cm–2, respectively, a long-term durability of more than 100 h at 10 mA cm–2, and an extremely low Tafel slope of 48.3 mV dec–1. These findings can provide guidance for the facile optimal design of state-of-the-art water oxidation catalysts by using LDHs for large-scale practical applications. The enhanced catalytic performance can be attributed to a lower hydrogen desorption energy and the presence of many open O sites, which can promote the initiation of the OER reaction.