Chrysene and Pyrene based porous graphene for metal free electrocatalytic hydrogen evolution

This dataset contains computational hydrogen evolution reaction (HER) descriptor calculations for pristine and defect-containing CY-Pyre-PG porous graphene frameworks derived from a chrysene–pyrene conjugated microporous polymer (CMP). Hydrogen adsorption free energies (ΔGH*) were computed for multiple adsorption sites using Reactive Force Field (ReaxFF) calculations, following the methodology described in the associated publication. The dataset includes optimized hydrogen adsorption structures, adsorption site configurations, charges and calculated ΔG_H* values for both pristine and defect-engineered porous graphene models. The calculations demonstrate that defect-containing CY-Pyre-PG exhibits substantially lower hydrogen adsorption free energies compared to the pristine framework, indicating enhanced HER activity arising from defect-induced electronic activation of graphitic carbon sites. This repository supports the findings reported in the manuscript: “Chrysene and Pyrene Based Porous Graphene for Metal-Free Electrocatalytic Hydrogen Evolution” and provides computational data associated with the proposed HER mechanism in porous graphene systems.