The observed Gibbs free energy values for H₂ (-0.24157 eV) and H⁺ (-0.11589 eV) highlight the thermodynamic landscape of Pt-doped phenalene for HER. A material's efficiency for HER is significantly influenced by its ability to mediate proton adsorption, electron transfer, and molecular hydrogen desorption with minimal energy barriers. The relatively low Gibbs free energy for H⁺ suggests that the material facilitates favorable adsorption of protons, an essential initial step in HER. Concurrently, the negative Gibbs free energy for H₂ indicates efficient desorption dynamics, crucial for sustaining catalytic turnover and preventing active site saturation.