  Single-atom catalysts (SACs) have garnered significant interest due to their
ability to reduce metal particles to the atomic scale, enabling finely tunable
local environments and enhanced catalytic properties in terms of reactivity and
selectivity. Despite this potential, their application has largely been
confined to small-molecule transformations as metal-catalyzed reaction. In this
study, we present a diverse single-atom nickel (Ni) catalyst established via a
nanoporous carbon (NPC) supported practice. This catalyst represents a
breakthrough by achieving the bond formation between carbon and nitrogen and
interfacial dynamics in the SAC. The present first principle-based density
functional simulations establish the reaction dynamics and catalytic behaviour
of such SAC. This dynamic nature comprises an exclusive nitrogen intercalated
site showing excellent base effects. This base quickly tunes the interfacial
atmosphere, enabling dynamic movement of adatoms into the NPC species,
significantly changing the reaction path in Ni SACs due to superior steric
effects. The research demonstrates that SACs can extend the capabilities of
catalytic systems to include a wider range of complex reactions, offering
substantial promise for the development of new, efficient synthetic methods for
creating value-added molecular products.
