Design and Optimization of an N-Pt-N Coordinated Phenalene Model for Enhanced Photocatalytic Hydrogen Evolution

Charge recombination, limited selectivity, and stability remain major challenges in the scaling of photocatalytic materials for hydrogen evolution reactions (HER). In this study, we address these issues by designing the N-Pt-N coordinated phenalene model, engineered to enhance photocatalytic efficiency through improved selectivity, reduced recombination, and broadened absorption peaks. Using ChemDraw for material modeling, DMOL3 in Material Studio for optical, electronic, and catalytic property calculations, and MATLAB for overpotential analysis, we investigate the model’s potential for hydrogen production. The observed HOMO-LUMO gap values are -0.02376, -0.02146, and 0.13246 eV, and the N-Pt-N phenalene derivative shows a spin range of -0.165 to 0.342. The nitrogen component exhibits a range of -0.003 to 0.171, with three distinct oscillation domes within the absorption ranges of 420-515 nm, 515-575 nm, and 575-625 nm. The Gibbs free energy difference between H⁺ and H (ΔG ≈ -0.082 eV) and the HER overpotential of 0.08 J demonstrate the material’s efficient reaction pathway. While the N-Pt-N model exhibits remarkable selectivity and stability, positioning it as a highly efficient photocatalyst for sustainable hydrogen production, challenges associated with charge recombination still require attention. These non-recombinant charge properties must be further studied and optimized to maximize the material’s photocatalytic potential and achieve scalable solutions for renewable energy applications.