Muller K., Fink K., Schottner L. et al. · ACS Applied Materials and Interfaces · 2017 · 37463-37467
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.
Pristine transparent HQ-SURMOF can be destroyed by elevated temperature or water vapour, producing defect SURMOFs with higher absorption.
Caveat: SI Figure S3 gives graphical UV-vis evidence for water-vapour and thermal modification; exact absorbance values are not tabulated.
S-4 · Supporting Information 3 · Figure S3 · Linked to 4 structured results
The typical green/turquoise colour of HKUST-1 arises from structural defects involving reduced Cu+ sites that act as colour centres.
Caveat: Only one specific defect family was modelled; the authors note additional linker-coordinated nodes or copper monomers may occur.
2 · Results and Discussions · Figure 3 · Linked to 3 structured results
Symmetry-reducing defects in Cu paddle-wheel units allow additional d-d transitions and increase visible optical absorption by more than two orders of magnitude.
Caveat: Peak positions from Figure 3 are estimates unless explicitly stated in the text.
2 · Results and Discussions · Figure 3 · Linked to 5 structured results
Low-defect high-quality HKUST-1 SURMOF films are virtually colourless/almost transparent, whereas conventional SURMOFs and powders show turquoise colour.
Caveat: Exact visible-region absorbance point values are not tabulated; values read from Figure 2 were marked as approximate figure-axis estimates.
1 · Abstract · Linked to 4 structured results
Residual visible absorption in HQ-SURMOF is mainly attributed to a small residual density of Cu+ ions, supported by XPS.
Caveat: The authors allow an alternative contribution from the allowed d-d transition; XPS quantification is approximate.
3 · Results and Discussions · Figure 4 · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| copper(II) acetate reference solution | copper(II) acetate in acetic acid, 1 mMCu dimers in copper(II) acetate solution · acetate | 0D · UnknownMolecular/reference solution, not a MOF framework; included only as a UV-vis comparison for Cu dimers. | S-3 · Supporting Information 2 · Figure S2 |
| Defective HKUST-1 with Cu+ paddle-wheel defectsBrowse family: HKUST-1 / Cu₃(BTC)₂ | HKUST-1 framework containing reduced Cu+ defect sites; exact defect stoichiometry not reportedCu paddle-wheel units with one Cu2+ reduced to Cu+ and loss of one carboxylate ligand in the model description · BTC framework with missing/removed linker coordination at defect sites | 3D · PristineDefect-bearing HKUST-1/SURMOF; defects are described as prevailing HKUST-1 defects that reduce symmetry and act as colour centres. | 2 · Results and Discussions · Figure 3 discussion |
| HKUST-1 / Cu2(BTC)3Browse family: HKUST-1 / Cu₃(BTC)₂ | Cu2(BTC)3; BTC = benzene-1,3,5-tricarboxylateCu2+ paddle-wheel dimers connected by carboxylate groups · benzene-1,3,5-tricarboxylic acid / trimesic acid (BTC) | 3D · PristineCrystalline HKUST-1 framework; out-of-plane XRD patterns verify the HKUST-1 MOF structure of the thin-film samples. | 2 · Results and Discussions · Figure 1 |
| Cu paddle-wheel model complexes | Cu2-tetrabenzoate and Cu2-tribenzoate model clustersCu2+/Cu2+ and Cu2+/Cu+ paddle-wheel model units · benzoate ligands used as BTC paddle-wheel model fragments | 0D · Model SystemD4h symmetric paddle-wheel unit, missing-linker unit, and distorted reduced-Cu model used for DFT/CASSCF calculations. | 3 · Experimental Section, Quantum Chemical Calculations · Figure 5 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| 1 mM copper(II) acetate in acetic acidresearch_0608__mat__mat_copper_acetate_reference | Unknown · Unknown · Unknown | Solution reference measured by UV-vis; pure acetic acid used as dotted-line solvent reference. | S-3 · Supporting Information 2 · Figure S2 |
| high-quality HKUST-1 HQ-SURMOFresearch_0608__mat__mat_hkust1 | Thin Film · Target Sample · Pristine Framework | Layer-by-layer liquid-phase epitaxy with 40 kHz ultrasonication in ethanol between component immersions; 86 synthesis cycles; almost transparent film.oxygen-plasma-functionalised quartz glass substrate · 82 nm for the HQ-SURMOF used in Figure 2 | 3 · Experimental Section, Sample Synthesis · Figure 2 |
| solvothermally synthesised HKUST-1 powderresearch_0608__mat__mat_defective_hkust1 | Powder · Paper Level Unspecified · Pristine Framework | Solvothermally synthesised powder shown photographically as a turquoise reference; detailed recipe not reported in the main article. | 2 · Figure caption · Figure 1b |
| conventional low-quality HKUST-1 SURMOFresearch_0608__mat__mat_defective_hkust1 | Thin Film · Target Sample · Pristine Framework | Layer-by-layer liquid-phase epitaxy without ultrasonication; 50 synthesis cycles; greenish-turquoise low-quality film.oxygen-plasma-functionalised quartz glass substrate · 104 nm for the regular SURMOF used in Figure 2 | 3 · Experimental Section, Sample Synthesis · Figure 2 |
| pristine/HQ SURMOF after elevated-temperature exposure seriesresearch_0608__mat__mat_defective_hkust1 | Thin Film · Target Sample · Pristine Framework | Pristine SURMOF exposed to 200 C, 220 C, or 250 C for many hours according to SI Figure S3a.quartz glass substrate | S-4 · Supporting Information 3 · Figure S3a |
| pristine/HQ SURMOF after 10 min water vapour exposure for UV-visresearch_0608__mat__mat_defective_hkust1 | Thin Film · Target Sample · Pristine Framework | Pristine SURMOF exposed to water vapour for 10 min in the SI UV-vis experiment.quartz glass substrate | S-4 · Supporting Information 3 · Figure S3b |
| HQ-SURMOF after water vapour exposureresearch_0608__mat__mat_defective_hkust1 | Thin Film · Target Sample · Pristine Framework | Pristine HQ-SURMOF exposed to water vapour for 15 min, producing a defect SURMOF with higher absorption and increased Cu+ fraction.quartz glass substrate | 3 · Figure caption · Figure 4 |
| Cu2+/Cu+ D4h defect paddle-wheel modelresearch_0608__mat__mat_pw_model_complexes | Model · Model System · Model | Reduced Cu2+/Cu+ paddle-wheel model in D4h symmetry. | 4 · Experimental Section, Symmetry Discussion · Figure 3 |
| Cu2+/Cu+ distorted missing-linker modelresearch_0608__mat__mat_pw_model_complexes | Model · Model System · Model | Cu2+/Cu+ missing-linker model with shortened Cu-O distances and relaxed remaining atoms. | 4 · Figure caption · Figure 5 |
| Cu2+/Cu+ symmetric missing-linker modelresearch_0608__mat__mat_pw_model_complexes | Model · Model System · Model | Cu2+/Cu+ model with one linker molecule removed and unchanged/fixed structure. | 3 · Figure caption · Figure 3 |
| defect-free Cu2+ C4v local modelresearch_0608__mat__mat_pw_model_complexes | Model · Model System · Model | CASSCF model of local d-d transitions at one Cu2+ centre in a D4h-symmetric paddle-wheel environment. | 3 · Figure caption · Figure 3 |
| defect-free Cu2+/Cu2+ D4h paddle-wheel modelresearch_0608__mat__mat_pw_model_complexes | Model · Model System · Model | D4h-symmetric Cu2+/Cu2+ paddle-wheel model with four linker molecules. | 4 · Experimental Section, Symmetry Discussion · Figure 3 |