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In this study, we address the significant challenge of overcoming limitationsin catalytic efficiency for the oxygen evolution reaction (OER). The currentlinear scaling relationships hinder the optimization of electrocatalyticperformance. To tackle this issue, we investigate the potential of designingsingle-atom catalysts (SACs) on Mo$_2$CO$_2$ MXenes for electrochemical OERusing first-principles modeling simulations. By employing the ElectrochemicalStep Symmetry Index (ESSI) method, we assess OER intermediates to fine-tuneactivity and identify the optimal SAC for Mo$_2$CO$_2$ MXenes. Our findingsreveal that both Ag and Cu exhibit effectiveness as single atoms for enhancingOER activity on Mo$_2$CO$_2$ MXenes. However, among the 21 chosen transitionmetals (TMs) in this study, Cu stands out as the best catalyst for tweaking theoverpotential ($\eta_{OER}$). This is due to Cu's lowest overpotential comparedto other TMs, which makes it more favorable for OER performance. On the otherhand, Ag is closely aligned with ESSI=$\eta_{OER}$, making the tuning of itsoverpotential more challenging. Furthermore, we employ symbolic regressionanalysis to identify the significant factors that exhibit a correlation withthe OER overpotential. By utilizing this approach, we derive mathematicalformulas for the overpotential and identify key descriptors that affectcatalytic efficiency in electrochemical OER on Mo$_2$CO$_2$ MXenes. Thiscomprehensive investigation not only sheds light on the potential of MXenes inadvanced electrocatalytic processes but also highlights the prospect ofimproved activity and selectivity in OER applications.

Combining first-principles modeling and symbolic regression for  designing efficient single-atom catalysts in Oxygen Evolution Reaction on  Mo$_2$CO$_2$ MXenes