Abstract
To harness the full potential of electrochemical water splitting for hydrogen and oxygen production, recent efforts have focused on the development of single atom catalysts (SACs) to enhance electrocatalytic performance while maximizing metal atom utilization. In this context, we have designed and assessed the feasibility of late first-row transition metal (TM) linked 1-Azahomocubane dimer as SACs for facilitating the water splitting reaction. The effectiveness of these designed electrocatalysts has been thoroughly evaluated through density functional theory (DFT) calculations. Remarkably, the Fe containing SAC demonstrated exceptional activity towards the hydrogen evolution reaction (HER) (ΔGH = −0.06), indicating the ability of Fe metal to facilitate the adsorption of hydrogen ions and their release as hydrogen gas. Furthermore, the Fe containing SAC revealed high stability and sufficient conductivity. This investigation underscores the potential utility of the Fe containing SAC as effective precious-metal free electrocatalysts for the HER.
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