Single-atom alloys (SAAs) are intriguing atomic ensembles, yet their stability remains uncertain due to trial-and-error synthesis approaches. Here, the authors utilize descriptor-based density functional theory calculations to investigate the stability, activity, and regeneration of Ni-based SAA catalysts for acetic acid dehydrogenation.
- Seba AlAreeqi
- Connor Ganley
- Lourdes F. Vega
