Spin-polarised DFT in VASP 6.1.0; PBE GGA; DFT-D3; cutoff 420 eV
Cu2O@CuHHTP-3 powder · Powder
H2O adsorption configurations and adsorption energies on Cu2O and CuHHTP; Cu2O (111) slab and MOF molecule model.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| DFT plane-wave cutoff energy | 420 eV | — | — | Text Exact Reported | p002 / S-1 · Computational details |
| H2O-surface distance on Cu2O | 1.976 A | — | — | Text Exact Reported | p008 / 1317 · Results and Discussion · Figure 8a |
| H2O-surface distance on CuHHTP | 2.081 A | — | — | Text Exact Reported | p008 / 1317 · Results and Discussion · Figure 8a |
| H2O adsorption energy on Cu2O | -3.34 eV | — | — | Text Exact Reported | p008 / 1317 · Results and Discussion · Figure 8a |
| H2O adsorption energy on CuHHTP | 0.27 eV | — | — | Text Exact Reported | p008 / 1317 · Results and Discussion · Figure 8a |
| Cu2O work function used in band alignment | 4.48 eV | — | — | Text Exact Reported | p008 / 1317 · Mechanism · Figure 7a |
| CuHHTP work function used in band alignment | 4.52 eV | — | — | Text Exact Reported | p008 / 1317 · Mechanism · Figure 7a |