In the pursuit of sustainable clean energy sources, the
hydrogen
evolution reaction (HER) has attained significant interest from the
scientific community. Single-atom catalysts (SACs) are among the most
promising candidates for future electrocatalysis because they possess
high thermal stability, effective electrical conductivity, and excellent
percentage atom utilization. In the present study, the applicability
of late first-row transition metals (Fe-Zn) decorated on the magnesium
oxide nanocage (TM@Mg12O12) as SACs for the
HER has been studied, via density functional theory. The late first-row
transition metals have been chosen as they have high abundance and
are relatively low-cost. Among the studied systems, results show that
the Fe@Mg12O12 SAC is the best candidate for
catalyzing the HER reaction as it exhibits the lowest activation barrier
for HER. Moreover, Fe@Mg12O12 shows high stability
(E
int = −1.64 eV), which is essential
in designing SACs to prevent aggregation of the metal. Furthermore,
the results of the electronic properties’ analysis showed that
the HOMO–LUMO gap of the nanocage is decreased significantly
upon doping of Fe (from 4.81 to 2.28 eV), indicating an increase in
the conductivity of the system. This study highlights the potential
application of the TM@nanocage SAC systems as effective HER catalysts.