Post hoc calculation of EDL capacitance contribution and theoretical surface redox-active-site fraction
NiHAB powder · Powder
EDL contribution calculated as Cdl = CA*A using CA ~20 uF/cm2 and measured/estimated surface area; active-site fraction calculated from crystallographic NiHAB model visualised in Mercury v2020.1 with isotropic right-circular-bicone particle assumption.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Areal capacitance assumption for EDL contribution | ~20 uF/cm2 | — | — | Text Approximate | S2 · Supporting Information |
| Estimated double-layer contribution to total capacitance | <5% of the capacitance | 0.05 fraction upper bound | upper bound | Text Approximate | 15921 · Results and Discussion · Figure S2 |
| Experimental fraction of theoretical capacity | 12.5% of the theoretical capacity | 0.125 fraction | — | Calculated From Reported Approximate | 15921 · Results and Discussion · Figure 1f; Figure S5 |
| Particle size inferred from 12.5% surface-active-site utilisation | 25 nm | — | — | Calculated From Reported Approximate | S2 · Supporting Information · Figure S5 |
| Theoretical electron capacity per repeat unit | each Ni3C12N12H9 can accept 8e- | — | — | Calculated From Reported Approximate | 15921 · Results and Discussion · Figure 1f |