DFT-D with DMol3, PBE functional, DNP basis
DFT model of water adsorbed in H2SO4@(NH2)2-MIL-125 · Model
Periodically repeated slab calculations with Grimme DFT-D correction, Fermi smearing 0.005 Hartree, relaxed to ground state
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| H2O adsorption energy at A1Marked as a best value within this paper | -1.23 eV | — | — | Text Exact Reported | 3 · Results · Figure S8a |
| H2O adsorption energy at B1 | -0.96 eV | — | — | Text Exact Reported | 3 · Results · Figure S8b |
| H2O adsorption energy at C1 | -0.70 eV | — | — | Text Exact Reported | 3 · Results · Figure S8c |
| electron transfer from adsorbed water at A1 in (NH2)2-MIL-125 | 0.057 electrons | — | — | SI Table Exact Reported | 10 · S2.6 DFT Calculation · Table S2 |
| electron transfer from adsorbed water at A1 | 0.062 electrons | — | — | SI Table Exact Reported | 10 · S2.6 DFT Calculation · Table S2 |
| electron transfer from adsorbed water at B1 | 0.059 electrons | — | — | SI Table Exact Reported | 10 · S2.6 DFT Calculation · Table S2 |
| electron transfer from adsorbed water at C1 in (NH2)2-MIL-125 | 0.024 electrons | — | — | SI Table Exact Reported | 10 · S2.6 DFT Calculation · Table S2 |
| electron transfer from adsorbed water at C1Marked as a best value within this paper | 0.076 electrons | — | — | SI Table Exact Reported | 10 · S2.6 DFT Calculation · Table S2 |