Li J., Liu P., Mao J. et al. · Journal of Materials Chemistry A · 2021 · 11248-11254
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.
NiPc-NiFe0.09 is the best-performing catalyst among the Fe-doped conductive MOF samples tested for OER.
Caveat: NiPc-Ni comparison data were taken from prior work; catalyst electrodes contain acetylene black and Nafion.
3 · OER performance · Fig. 4 · Linked to 5 structured results
NiPc-NiFe0.09 retains OER performance and composition reasonably after cycling/chronoamperometry tests.
Caveat: Some post-stability evidence is qualitative or figure-based; morphology changes after OER are noted.
4 · OER performance · Fig. S14 · Linked to 3 structured results
Increasing Fe content reduces crystallinity and changes morphology in NiPc-NiFex conductive MOFs.
Caveat: Crystallinity comparison is qualitative from PXRD intensity and microscopy, not a quantified crystallite-size refinement.
2 · Synthesis and characterization · Fig. 2; Fig. S2 · Linked to 2 structured results
Replacing an appropriate fraction of Ni-O4 sites by Fe-O4 sites electronically modulates conductive NiPc-Ni MOFs and improves OER activity.
Caveat: Experimental optimum x = 0.09 is compared with DFT slab composition NiPc-NiFe0.13, not an identical stoichiometric model.
5 · Conclusions · Linked to 4 structured results
The high OER activity of NiPc-NiFe0.09 is associated with fast interfacial charge-transfer kinetics and a large electrochemical surface area.
Caveat: EIS probes catalyst ink electrodes in electrolyte, not intrinsic dry framework conductivity.
15 · Equivalent Circuit Parameters for EIS Analysis · Table S2 · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Commercial RuO2 catalyst | RuO2Ru oxide | unknown · UnknownCommercial benchmark catalyst for OER comparison. | 4 · OER performance · Fig. S16 |
| NiPc-Fe coordination polymer control | NiPc-FeFe-O coordination sites with Ni-N4 phthalocyanine centres · NiPc phthalocyanine building block | unknown · PristineNo PXRD diffraction peaks observed; authors assign it as a coordination polymer rather than a MOF. | 3 · Results and discussion - Synthesis and characterization · Fig. S3, Fig. S4, Fig. S8 |
| NiPc-Ni conductive MOF | NiPc-NiNi-O4 sites plus Ni-N4 in the phthalocyanine building block · NiPc phthalocyanine building block | 2D · PristineConductive MOF control from prior work; simulated and experimental PXRD pattern shown in SI Figure S1. | 3 · OER performance · Fig. 4 |
| NiPc-NiFex bimetallic conductive MOFs | NiPc-NiFex (x = 0.05, 0.09, 0.20)Mixed Ni-O4 and Fe-O4 sites; Ni also present in phthalocyanine Ni-N4 units · (2,3,9,10,16,17,23,24-octahydroxyphthalocyaninato) nickel(II), NiPc | 2D · PristineFe-doped conductive MOFs formed via metal-oxygen M-O4 linkages; PXRD peaks near 5.5, 10.5 and 26.3 degrees assigned to (100), (200) and (001) faces. | 2 · Results and discussion - Synthesis and characterization · Fig. 1 |
| NiPc-Fe slab model | NiPc-Fe slabFe-O4 sites plus Ni-N4 centres · NiPc framework slab | 2D · Model SystemConstructed Fe-only slab model for DFT comparison. | 4 · DFT calculations · Fig. S17 |
| NiPc-Ni slab model | NiPc-Ni slabNi-O4 and Ni-N4 sites · NiPc framework slab | 2D · Model SystemConstructed MOF slab for DFT DOS/PDOS calculations. | 4 · DFT calculations · Fig. S17 |
| NiPc-NiFe0.13 slab model | NiPc-NiFe0.13 slabFe-O4:Ni-O4 site ratio 1:7 plus Ni-N4 centres · NiPc framework slab | 2D · Model SystemConstructed Fe-doped MOF slab model with sparse Fe-O4 substitution. | 4 · DFT calculations · Fig. S17 |
| NiPc-NiFe0.50 slab model | NiPc-NiFe0.50 slabFe-O4:Ni-O4 site ratio 1:1 plus Ni-N4 centres · NiPc framework slab | 2D · Model SystemConstructed Fe-rich MOF slab model for DFT comparison. | 4 · DFT calculations · Fig. S17 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| NiPc-Fe Slabresearch_0709__mat__slab_nipc_fe | Model · Model System · Model | Constructed in BURAI for Quantum ESPRESSO DFT calculations. | 13 · Theoretical Calculation Model · Figure S17 |
| NiPc-Ni Slabresearch_0709__mat__slab_nipc_ni | Model · Model System · Model | Constructed in BURAI for Quantum ESPRESSO DFT calculations. | 13 · Theoretical Calculation Model · Figure S17 |
| NiPc-NiFe0.13 Slabresearch_0709__mat__slab_nipc_nife013 | Model · Model System · Model | Constructed in BURAI for Quantum ESPRESSO DFT calculations. | 4 · DFT calculations · Fig. S17 |
| NiPc-NiFe0.50 Slabresearch_0709__mat__slab_nipc_nife050 | Model · Model System · Model | Constructed in BURAI for Quantum ESPRESSO DFT calculations. | 4 · DFT calculations · Fig. S17 |
| NiPc-NiFe0.05/acetylene black/Nafion on glassy carbon electroderesearch_0709__mat__nipc_nife_x | Electrode · Composite Sample · Composite | Catalyst ink made from 2 mg catalyst, 2 mg acetylene black, DMF/water, dried at 298 K and covered with Nafion.glassy carbon electrode | 5 · Electrochemical measurements |
| NiPc-NiFe0.05 powderresearch_0709__mat__nipc_nife_x | Powder · Target Sample · Mixed Metal | Solvothermal product filtered, washed with DMF and acetone, and dried under vacuum at 25 C. | 5 · Synthesis of NiPc-NiFe0.05, NiPc-NiFe0.20, and NiPc-Fe |
| NiPc-NiFe0.09 on carbon clothresearch_0709__mat__nipc_nife_x | Electrode · Composite Sample · Composite | NiPc-NiFe0.09 loaded on carbon cloth for chronoamperometry and XPS stability tests.carbon cloth | 4 · OER performance · Fig. S13, Fig. S14 |
| NiPc-NiFe0.09/acetylene black/Nafion on glassy carbon electroderesearch_0709__mat__nipc_nife_x | Electrode · Composite Sample · Composite | Catalyst ink made from 2 mg catalyst, 2 mg acetylene black, DMF/water, dried at 298 K and covered with Nafion.glassy carbon electrode | 5 · Electrochemical measurements |
| NiPc-NiFe0.09 powderresearch_0709__mat__nipc_nife_x | Powder · Target Sample · Mixed Metal | Solvothermal product filtered, washed with DMF and acetone, and dried under vacuum at 25 C. | 5 · Synthesis of NiPc-NiFe0.09 |
| NiPc-NiFe0.20/acetylene black/Nafion on glassy carbon electroderesearch_0709__mat__nipc_nife_x | Electrode · Composite Sample · Composite | Catalyst ink made from 2 mg catalyst, 2 mg acetylene black, DMF/water, dried at 298 K and covered with Nafion.glassy carbon electrode | 5 · Electrochemical measurements |
| NiPc-NiFe0.20 powderresearch_0709__mat__nipc_nife_x | Powder · Target Sample · Mixed Metal | Solvothermal product filtered, washed with DMF and acetone, and dried under vacuum at 25 C. | 5 · Synthesis of NiPc-NiFe0.05, NiPc-NiFe0.20, and NiPc-Fe |
| NiPc-NiFex powder seriesresearch_0709__mat__nipc_nife_x | Powder · Target Sample · Mixed Metal | Solvothermal precipitated powders with x = 0.05, 0.09, 0.20. | 2 · Synthesis and characterization · Fig. 1 |
| NiPc-Fe/acetylene black/Nafion on glassy carbon electroderesearch_0709__mat__nipc_fe | Electrode · Composite Sample · Composite | Catalyst ink made from 2 mg catalyst, 2 mg acetylene black, DMF/water, dried at 298 K and covered with Nafion.glassy carbon electrode | 5 · Electrochemical measurements |
| NiPc-Fe powder controlresearch_0709__mat__nipc_fe | Powder · Pristine Control · Mixed Metal | Prepared by similar solvothermal procedure with 0 mg nickel acetate tetrahydrate and 17.42 mg anhydrous ferrous acetate. | 5 · Synthesis of NiPc-NiFe0.05, NiPc-NiFe0.20, and NiPc-Fe |
| NiPc-Ni/acetylene black/Nafion on glassy carbon electroderesearch_0709__mat__nipc_ni | Electrode · Composite Sample · Composite | Catalyst ink made from 2 mg catalyst, 2 mg acetylene black, DMF/water, dried at 298 K and covered with Nafion.glassy carbon electrode | 5 · Electrochemical measurements |
| NiPc-Ni powder controlresearch_0709__mat__nipc_ni | Powder · Pristine Control · Pristine Framework | Synthesis not reported in this paper; OER data taken from previous work. | 3 · OER performance · Fig. 4 |
| Commercial RuO2 on glassy carbon electroderesearch_0709__mat__commercial_ruo2 | Electrode · Pristine Control · Composite | Commercial RuO2 benchmark measured under OER conditions.glassy carbon electrode | 4 · OER performance · Fig. S16 |