First-principles based phenomenological study of Ni nanocubes: The effects of nanostructuring on carbon poisoning of Ni(0Â 0Â 1) nanofacets

▸ Binding energies of carbon and surface carbidic structures on Ni(0 0 1)-facets. ▸ Phenomenological model to mimic nanostructuring effects on carbon binding. ▸ Ultra-small Ni nanocubes as nanocatalysts could relief carbon poisoning.