Thermodynamics and electronic structure evolution from single-H 2 adsorption to stepwise hydrogen loading of Fe metalloporphyrin
Abstract
maps confirm a shift from localized attractive contributions at low coverage to dispersive confinement and steric crowding at high coverage. Together, these results separate capacity from usability in a chemically transparent adsorbent and provide a transferable design rule for computational materials discovery: high uptake must be accompanied by the multiplication of intermediate-strength binding motifs to move the storage manifold beyond a purely dispersion-dominated outer shell.
Fields of Study & Subjects
Hydrogen Storage and Materials
Electrocatalysts for Energy Conversion
Surface Chemistry and Catalysis
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 13
- Pages
- 8225–8239
- Publication date
- 1 January 2026
- Language
- EN