Fig. 3. (a) The coverage-dependent H2 adsorption enthalpies (Q st) calculated using the Clausius–Clapeyron equation using original data without fitting (points) and using the virial equation (lines). (b) PES of a H2 molecule inserting into the pore-surface pockets calculated using DFT based on rigid structures. D is the distance between the pocket entrance and the molecular centroid of H2. The insets are four typical host–H2 structures for Mn placed at their corresponding PES positions.
