Hao C., Guan X., Wu Y. et al. · Advanced Materials · 2026 · e23489
Open a family to keep every result attached to its sample, method and conditions.
Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.
Ni SAs@UiO-66-NH2 gives the highest reported H2 evolution in this study, especially in methanol-containing medium, while retaining structure after ultrasonication.
Caveat: Leaderboard comparisons to literature in Tables S3-S5 were not expanded into first-hand rows because they are not first-hand evidence for this paper.
7 · Hydrogen Evolution Performance · Figure 3h and Tables S3-S5 · Linked to 4 structured results
Ni is incorporated as atomically dispersed single atoms coordinated predominantly to nitrogen rather than as Ni or NiO nanoparticles/clusters.
Caveat: The exact coordination number was in SI EXAFS fitting outputs that were not numerically present in the supplied SI text.
4 · Electronic and Coordination · Figure 2 · Linked to 4 structured results
Amino functionalisation and Ni-N coordination narrow the bandgap, deepen the work function and increase piezoelectric response, improving charge separation and interfacial proton-reduction driving force.
Caveat: Electronic transport is inferred from spectroscopy and modelling; no direct conductivity measurement is reported.
8-9 · Experimental Insights into Electronic States and Polarization · Figure 4 · Linked to 3 structured results
Ni single-atom sites are the preferred thermodynamic adsorption sites for H intermediates and are the primary HER active sites.
Caveat: Active-site assignment is computational and supported by catalyst controls; direct operando adsorption-site spectroscopy is not reported. SI Table S6 and the main text disagree on the N/O adsorption-energy assignment, so Table S6 was used for site-specific N and O values.
9-10 · Theoretical Insights Into Dynamic Electronic Processes · Table S6 · Linked to 5 structured results
Ni single-atom incorporation retains high surface area and pore accessibility in UiO-66-NH2 while introducing active sites.
Caveat: Exact BET/pore values were verified in rendered SI Table S2; pore accessibility is inferred from N2 sorption rather than direct reactant-access measurements.
4 · Structure and Morphology · Figures S5-S6 and Table S2 · Linked to 3 structured results
Hydrogen adsorption at Ni sites under pressure opens local metallic conduction pathways through H 1s/Ni 3d hybridisation, reducing transport resistance during piezocatalysis.
Caveat: The metallisation evidence is computational/PDOS-based rather than a direct in situ electrical conductivity measurement.
10-11 · Theoretical Insights / Overall Mechanism · Figure 5 and Figures S22-S26 · Linked to 5 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Ni SAs@UiO-66-NH2-H model | Hydrogen-adsorbed Ni SAs@UiO-66-NH2 computational modelHf6O4(OH)4 clusters plus Ni-N sites with adsorbed H · 2-amino-1,4-benzenedicarboxylate (NH2-BDC) | 3D · Model SystemDFT/AIMD model used to study pressure-dependent band reconstruction and semiconductor-to-metal transition after H adsorption. | SI text lines 117-132 · Supplementary Figures · Figures S22-S26 |
| Ni SAs@UiO-66-NH2(Hf) | Ni single atoms anchored on amino-functionalised Hf-UiO-66; exact empirical formula not reportedHf6O4(OH)4 clusters plus atomically dispersed Ni sites coordinated to N · 2-amino-1,4-benzenedicarboxylate (NH2-BDC) | 3D · PristineSingle-atom modified polar UiO-66-NH2; XRD retains UiO-66 framework, HAADF-STEM/EDS show atomically dispersed Ni without nanoparticles, and EXAFS supports isolated Ni-N coordination. | 3 · Structure and Morphology · Figure 1f,g |
| UiO-66(Hf)Browse family: Hf–UiO-66 / UiO-66(Hf) | Hf-UiO-66 framework from HfCl4 and benzene-1,4-dicarboxylic acid; exact empirical formula not reportedHf6O4(OH)4 clusters · benzene-1,4-dicarboxylate / terephthalate (BDC) | 3D · PristineHf-containing UiO-66, a twelve-connected framework; Rietveld-refined XRD retains the characteristic UiO-66 crystalline framework. | 2 · Introduction / Structure and Morphology · Figure 1c |
| UiO-66-NH2(Hf) | Amino-functionalised Hf-UiO-66 from HfCl4 and 2-amino-1,4-benzenedicarboxylic acid; exact empirical formula not reportedHf6O4(OH)4 clusters · 2-amino-1,4-benzenedicarboxylate (NH2-BDC) | 3D · PristineAmino-functionalised Hf-UiO-66 with characteristic UiO-66 framework retained and a slight unit-cell expansion relative to UiO-66. | 3 · Structure and Morphology · Figure 1b,c |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Ni SAs@UiO-66-NH2-H computational modelresearch_0360__mat__mat_ni_sas_uio66_nh2_h_model | Model · Model System · Model | Hydrogen-adsorbed DFT/AIMD model under 0-100 MPa pressure. | SI text lines 117-132 · Supplementary Figures · Figures S22-S26 |
| Ni SAs@UiO-66-NH2 computational modelresearch_0360__mat__mat_ni_sas_uio66_nh2_hf | Model · Model System · Model | DFT/AIMD model at 0 and 100 MPa without adsorbed H. | 10 · Theoretical Insights Into Dynamic Electronic Processes · Figure 5a-d |
| Ni SAs@UiO-66-NH2(Hf) powderresearch_0360__mat__mat_ni_sas_uio66_nh2_hf | Powder · Target Sample · Guest Loaded | Ni single atoms photoinduced/anchored onto thermally activated UiO-66-NH2 and vacuum-dried at 60 deg C for 12 h. | SI text lines 17-18 · Synthesis of Ni SAs@UiO-66-NH2(Hf) |
| Ni SAs@UiO-66-NH2 after piezocatalysisresearch_0360__mat__mat_ni_sas_uio66_nh2_hf | Powder · Target Sample · Guest Loaded | Recovered after long-term ultrasonic piezocatalytic H2 reaction. | 7 · Hydrogen Evolution Performance · Figure 3g and Figures S15-S16 |
| UiO-66(Hf) powderresearch_0360__mat__mat_uio66_hf | Powder · Pristine Control · Pristine Framework | White powder dried under vacuum at 60 deg C for 12 h. | SI text lines 11-12 · Synthesis of UiO-66(Hf) |
| UiO-66 computational modelresearch_0360__mat__mat_uio66_hf | Model · Model System · Model | DFT model with optimised lattice constants and atomic positions. | SI text line 29 · Theoretical calculation method |
| UiO-66-NH2(Hf) powderresearch_0360__mat__mat_uio66_nh2_hf | Powder · Pristine Control · Pristine Framework | Pale-yellow powder dried under vacuum at 60 deg C for 12 h; also thermally activated at 120 deg C for 12 h before Ni anchoring. | SI text lines 14-18 · Synthesis of UiO-66-NH2(Hf) |
| UiO-66-NH2 computational modelresearch_0360__mat__mat_uio66_nh2_hf | Model · Model System · Model | DFT model with optimised lattice constants and atomic positions. | SI text line 29 · Theoretical calculation method |