Measurement evidence
Activating a Metallization Switch for Record Hydrogen Evolution in Single-Atom Modified Polar MOF Piezocatalysts · Hao C., Guan X., Wu Y. et al. · Advanced Materials · 2026 · e23489
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
Ni SAs@UiO-66-NH2-H computational model · Model
VASP/PBE/DFT-D3; 300 K; 1 fs timestep; 2 ps trajectory after equilibration; models at 0 and 100 MPa.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| AIMD stability trajectory length | 2 ps trajectory after equilibration at 300 K | — | — | Text Exact Reported | SI text lines 29 and 115 · Theoretical calculation method / Figure S21 · Figure S21 |
Ni SAs@UiO-66-NH2 computational model · Model
Calculated Delta G_H* at 0 and 100 MPa; energy cutoff 520 eV; Gamma-centred k meshes 1x1x1 for optimisation and 2x2x2 for electronic self-consistent calculations.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Calculated Delta G_H* for Ni SAs@UiO-66-NH2 at 0 MPaMarked as a best value within this paper | 0.47 eV | — | — | Text Exact Reported | 9 · Theoretical Insights Into Dynamic Electronic Processes · Figure 5b |
| Calculated Delta G_H* for Ni SAs@UiO-66-NH2 at 100 MPaMarked as a best value within this paper | 0.12 eV | — | — | Text Exact Reported | 9 · Theoretical Insights Into Dynamic Electronic Processes · Figure 5b |
| Calculated Delta G_H* for UiO-66 at 0 MPa | 1.36 eV | — | — | Text Exact Reported | 9 · Theoretical Insights Into Dynamic Electronic Processes · Figure 5b |
| Calculated Delta G_H* for UiO-66 at 100 MPa | approximately 0.96 eV | — | — | Figure Axis Approximate | 10 · Theoretical Insights Into Dynamic Electronic Processes · Figure 5b |
| Calculated Delta G_H* for UiO-66-NH2 at 0 MPa | 1.03 eV | — | — | Text Exact Reported | 9 · Theoretical Insights Into Dynamic Electronic Processes · Figure 5b |
| Calculated Delta G_H* for UiO-66-NH2 at 100 MPa | approximately 0.63 eV | — | — | Figure Axis Approximate | 10 · Theoretical Insights Into Dynamic Electronic Processes · Figure 5b |
| Calculated Bader charges of adsorbed H at C, N, O and Ni sites | C-H=-0.061 e; N-H=-0.626 e; O-H=-0.451 e; Ni-H=1.202 e | — | — | SI Table Exact Reported | 38 · Supplementary Tables · Table S6 |
| Calculated X-H bond lengths for H adsorbed at C, N, O and Ni sites | C-H=1.119 A; N-H=0.976 A; O-H=1.025 A; Ni-H=1.456 A | — | — | SI Table Exact Reported | 38 · Supplementary Tables · Table S6 |
| Hydrogen adsorption energy on C site | -1.774 eV | — | — | SI Table Exact Reported | 38 · Supplementary Tables · Table S6 |
| Hydrogen adsorption energy on N site | -2.469 eV | — | — | SI Table Exact Reported | 38 · Supplementary Tables · Table S6 |
| Hydrogen adsorption energy on Ni single-atom siteMarked as a best value within this paper | -3.122 eV | — | — | SI Table Exact Reported | 38 · Supplementary Tables · Table S6 |
| Hydrogen adsorption energy on O site | -2.369 eV | — | — | SI Table Exact Reported | 38 · Supplementary Tables · Table S6 |
Ni SAs@UiO-66-NH2-H computational model · Model
PDOS and band structures of Ni SAs@UiO-66-NH2 and H-adsorbed Ni SAs@UiO-66-NH2-H at 0-100 MPa; Fermi level set to 0 eV.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Ni d-band centre at 0 MPa | -0.27 eV | — | — | Text Exact Reported | 9 · Theoretical Insights Into Dynamic Electronic Processes · Figure 5c,d |
| Ni d-band centre at 100 MPa | -0.29 eV | — | — | Text Exact Reported | 9 · Theoretical Insights Into Dynamic Electronic Processes · Figure 5c,d |
| Electronic character after H adsorptionMarked as a best value within this paper | H adsorption shifts VBM upward, crosses the Fermi level and induces a semiconductor-to-metal transition. | — | — | Text Qualitative | 10 · Theoretical Insights Into Dynamic Electronic Processes · Figures S23-S25 |
| Approximate pressure threshold for metallic-like states in Ni SAs@UiO-66-NH2-H | approximately 20 MPa | — | — | Text Approximate | 31 · Figure S26 · Figure S26 |
| Electronic character without H adsorption | Semiconducting at both 0 and 100 MPa | — | — | Text Qualitative | 10 · Theoretical Insights Into Dynamic Electronic Processes · Figure 5d and Figure S22 |