her-overpotential

Mapping the HER overpotential involves computing dG_H* from G(*H), G(*), and G(H2) with pH-corrected free energies to identify optimal catalyst candidates across different surfaces.

The dG_H* descriptor in volcano plots quantifies hydrogen binding strength on catalyst surfaces, derived from G(*H), G(*), and G(H2), to predict HER activity and identify optimal binding thermodynamics.

pH correction adjusts the hydrogen evolution reaction free energies to reflect operating conditions, enabling accurate dG_H* and HER overpotential comparisons across different electrochemical environments and catalyst surfaces.

Yes, evaluating catalysts requires Gibbs energies from geo_opt, freq, and gibbs_energy steps, along with consistent gas-phase references for H and H2 and a valid adsorption-site model to calculate dG_H*.

You can compare different surface adsorption sites by calculating dG_H* and HER overpotential variations across candidate surfaces, identifying optimal catalysts by mapping binding energies under varying pH conditions.

Using dG_H* as the sole descriptor for HER activity limits predictions to thermodynamic binding strength, omitting kinetic barriers and requiring consistent H and H2 gas-phase references to maintain surface model accuracy.