Interfacial Dynamics and Catalytic Behavior of Single Ni Atom Site

TL;DR

This study explores the interfacial dynamics and catalytic behavior of a novel single-atom nickel catalyst supported on nanoporous carbon, revealing how interfacial interactions and nitrogen intercalation influence reaction pathways and catalytic efficiency.

Contribution

It introduces a new Ni SAC with unique interfacial dynamics and demonstrates how nitrogen intercalation affects its catalytic properties using first-principles simulations.

Findings

Nitrogen intercalation creates an excellent base site.

Dynamic adatom movement alters reaction pathways.

SACs can catalyze more complex reactions.

Abstract

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.