One-pot synthesis of NiCe-LDH for efficient electrochemical water splitting: A comprehensive experimental and theoretical study

The electrochemical splitting of water is a cost-effective and convenient way to generate H2 gas, utilizing readily available and affordable electrocatalysts. In the present report, a bimetallic LDH consisting of Ni and Ce (NiCe-LDH) was prepared via a very simple solvothermal method for the first time. The results showed that the solvothermal method produced NiCe-LDH nanoflakes with excellent potential for water electrolysis. The investigations found that the NC-2:1/NF sample had low overpotential of 110 mV with Tafel slope of 54.6 mV dec−1 in HER, while the NC-3:2/NF sample had low overpotential of 212 mV with Tafel slopes of 67.5 mV dec−1 in OER. Moreover, NiCe-LDH with NC-2:1 as a cathode and NC-3:2 as an anode provided a low cell voltage of 1.50 V at 10 mA cm−2 for the overall water-splitting reaction. Furthermore, a detailed theoretical investigation using DFT calculations was carried out to clear the mechanism of water electrolysis. [Display omitted] •A novel and simple method for synthesizing NiCe-LDH (NC) is proposed.•NiCe-LDH with Ni:Ce molar ratio of 2:1 demonstrated good activity in HER, with an overpotential of 110 mV (at 10 mA cm−2) and a Tafel slope of 57.5 mV dec−1.•NiCe-LDH with Ni:Ce molar ratio of 3:2 performed well in OER, with an overpotential of 212 mV and a Tafel slope of 67.5 mV dec−1.•The prepared samples exhibited remarkable stability for several hours and extraordinary durability over several months as water splitting electrocatalysts under basic conditions.•The mechanism of water electrolysis was uncovered using DFT calculations.