Developing
an affordable and efficient electrocatalyst for bifunctional
activity is crucial for the advancement of water electrolysis technology.
Doping with foreign atoms in electrocatalysts can tune the electronic
properties, which further improves the water-splitting process. Herein,
we have developed Ce-doped Ni0.85Se as a bifunctional electrocatalyst
in an alkaline medium. The hydrothermal method was used to develop
a two-dimensional (2D) nanosheet of the Ce-doped Ni0.85Se electrocatalyst. The as-developed pristine and doped electrocatalysts
were characterized through various techniques. The optimized Ce0.1Ni0.85Se electrocatalyst represents −0.238
and 1.56 V vs reversible hydrogen electrode as an onset potential
for hydrogen and oxygen evolution reactions, respectively, to generate
20 and 50 mA/cm2 current density. The Ce0.1Ni0.85Se electrocatalyst works as a suitable cell in an alkaline
medium with 1.73 V to generate 10 mA/cm2 and 24 h stability.
The introduction of Ce doping plays a pivotal role in tuning the electronic
environment and facilitating a synergistic effect, ultimately improving
the overall efficiency. Moreover, the active sites for water splitting
were generated by expansion and distortion in the Ni0.85Se lattice. The enhanced specific surface area and porous 2D nanosheets
of the doped sample are beneficial for water splitting. The theoretical
results also prove that after doping with Ce, the catalyst has zero
band gap, optimum Gibbs hydrogen adsorption energy, and an electronic
state are the reasons for improved electrocatalytic performance. The
actual active sites in the Ce-doped Ni0.85Se electrocatalyst
were determined with density functional theory calculations. Therefore,
this idea can generate a route for developing a doped electrocatalyst
with efficient and stable activity.