Plasma-assisted catalysis for graphene pre-nucleation: the role of high- index nickel nanocrystal surfaces

T Juraboev and F Khaydarov and QZ Zhang and A Shahzad and U Khalilov, CHEMICAL PHYSICS LETTERS, 880, 142411 (2025).

DOI: 10.1016/j.cplett.2025.142411

The reactivity of high-index Ni nanocrystal surfaces is critical for catalytic carbon nanostructure synthesis. We used reactive molecular dynamics to probe C2 and C2H radical interactions with Ni(111), Ni(210), and Ni(331) surfaces under acetylene plasma conditions. While high-index surfaces showed enhanced reactivity, the Ni(331) facet proved superior, promoting both rapid pre-nucleation and the subsequent growth of a high- quality crystalline layer. This performance stems from an optimal balance of low carbon-diffusion barriers and suppressed C2 dissociation, yielding the lowest activation energies for C4 chain and C6 ring formation. These findings establish engineered surface faceting as a promising route toward superior catalysts.

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