Thermodynamic stability of single-atom catalysts in electrochemical conditions from first principles: Role of the local coordination

Single-Atom Catalysts (SACs) are a hot topic in catalysis research. Nowadays, there is a growing attention in modelling the reactivity and activity of SACs towards several electrochemical reactions. The activity of SACs is strongly sensitive to the local coordination of the transition metal atoms. An aspect less explored is assessing their stability in electrochemical conditions. In this work, we performed a density functional theory investigation of SACs based on MoS 2 , a widely adopted suppor