The calculated overpotentials for the HER based on the Gibbs free energies of -0.11589 eV for H⁺ and -0.24157 eV for H₂ provide critical insight into the electrocatalytic efficiency of the Pt-doped phenalene material (Figure ). The overpotentials for both proton adsorption and hydrogen desorption are relatively low, suggesting that the material facilitates favorable proton adsorption at its surface and efficient hydrogen molecule desorption. A low overpotential is crucial because it indicates minimal energy losses during the HER process, thereby enhancing the overall efficiency of the reaction. Specifically, the moderate overpotentials reflect a balanced adsorptiondesorption mechanism, reducing the need for excessive energy input and optimizing the catalytic activity. These properties align closely with ideal HER performance, where the Gibbs free energies approach the thermoneutral value (0 eV), minimizing overpotentials. As such, Pt-doped pyrene demonstrates considerable promise as an efficient electrocatalyst for HER, capable of achieving high catalytic turnover with lower energy consumption, making it a potential candidate for sustainable hydrogen production in electrochemical energy conversion systems.