Density functional theory (DFT) adsorption modelling
NO2 on Ni3(HHTP)2 computational adsorption model · Model
CP2K mixed Gaussian/plane-wave DFT; Goedecker-Teter-Hutter pseudopotential, double-zeta plus polarisation basis, 360 eV auxiliary plane-wave cutoff, PBE functional, BFGS optimisation, SCF convergence 1.0 x 10^-6 au, Grimme DFT-D3 van der Waals correction; NO2 adsorption energy calculated as E(NO2@Ni3(HHTP)2) - E(Ni3(HHTP)2) - E(NO2).
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| NO2 adsorption energy at benzene-site | -0.45 eV | — | — | Text Exact Reported | p008 · Results and Discussion · Figure 8b |
| NO2 adsorption energy at Ni-siteMarked as a best value within this paper | -1.88 eV | — | — | Text Exact Reported | p008 · Results and Discussion · Figure 8b |
| NO2 adsorption energy at OH-site | -0.90 eV | — | — | Text Exact Reported | p008 · Results and Discussion · Figure 8b |
| NO2-framework interaction distances | Ni-site 1.488 and 1.996 A; OH-site 1.774 A; benzene-site 2.975 and 3.146 A | — | — | Figure Axis Approximate | p008 · Figure · Figure 8a |
| DFT auxiliary plane-wave cutoff | 360 eV | — | — | Text Exact Reported | S2 · Simulation |
| DFT SCF convergence criterion | 1.0 x 10^-6 au | — | — | Text Exact Reported | S2 · Simulation |