Lv Q., Zhu Z., Ni Y. et al. · Journal of the American Chemical Society · 2022 · 23239-23246
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.
NiRu-HTP lowers Li-O2 charge/discharge polarisation and improves cycling compared with Ni-HTP.
Caveat: Battery data are application performance under the reported cathode/cell configuration, not intrinsic MOF-only transport.
6 · Conclusions · Figure 3 · Linked to 5 structured results
Strong LiO2 affinity on NiRu-HTP favours film-like Li2O2, whereas Ni-HTP forms toroidal Li2O2 particulates.
Caveat: Morphology evidence is SEM-based and interpreted alongside DFT/RRDE; quantitative film thickness is not reported.
6 · Mechanistic Analyses · Figure 5d · Linked to 4 structured results
NiRu-HTP cycling mainly forms/decomposes Li2O2 with near-two-electron O2 stoichiometry and no detectable CO2 in DEMS.
Caveat: XPS also notes minor Li2CO3 after discharge; DEMS detection limits are not reported.
5 · Mechanistic Analyses · Figures 4, S15 · Linked to 5 structured results
Ni-HTP and NiRu-HTP are assigned to hexagonal layered graphene-like conductive MOF structures with long-range order.
Caveat: Formulae are not explicitly tabulated in the main text; assignment relies on XRD/Pawley, HRTEM and spectroscopy.
2 · Characterization · Figures 1, S4 · Linked to 4 structured results
Ru is incorporated as atomically dispersed Ru-N4 sites rather than Ru/RuO2 clusters.
Caveat: Ru valence is described as between 0 and +4; exact oxidation-state distribution is not uniquely resolved.
3 · Characterization · Figure 1i-k · Linked to 5 structured results
NiRu-HTP has stronger O2 and LiO2 adsorption than Ni-HTP, attributed to the upshifted d-band and Ru-N4 sites.
Caveat: Adsorption energies are computational and uptake is O2 gas adsorption, not direct LiO2 concentration measurement.
4 · Electronic Structure · Figures 2, S12, S23 · Linked to 6 structured results
Ru incorporation increases electronic density near the Fermi level and experimentally raises pellet conductivity from 0.034 to 0.190 S m-1.
Caveat: Conductivity values are read from figure labels rather than a machine-readable table; pelletisation details are sparse.
3 · Electronic Structure · Figure S9 · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| nickel-hexaiminotriphenylene (Ni-HTP) | not explicitly reportedNi2+ centres in quadrilateral Ni-N4 units · 2,3,6,7,10,11-hexaiminotriphenylene (HTP) tritopic linkers | 2D · PristineHexagonal layered graphene-like honeycomb conductive MOF; XRD peaks assigned to (001), (002), (210), and (004) facets. | 2 · Characterization of Ni-HTP and NiRu-HTP · Figure 1, Figure S4 |
| ruthenium-riveted nickel-hexaiminotriphenylene (NiRu-HTP)Browse family: Ni/Ru–HITP family | Ni/Ru-HTP; Ru:Ni = 37:63 by ICP-MSmixed Ni-N4 and atomically dispersed Ru-N4 sites; Ru partially replaces Ni sites · 2,3,6,7,10,11-hexaiminotriphenylene (HTP) tritopic linkers | 2D · PristineHexagonal conductive bimetallic MOF with layered graphene-like honeycomb structure and atomically dispersed Ru-N4 sites. | 1 · Abstract |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Ni-HTP nanowire-array electrode on carbon paperresearch_0613__mat__ni_htp | Electrode · Pristine Control · Pristine Framework | as-prepared Ni-HTP grown directly on carbon paper; cut into cathodes for Li-O2 cellscarbon paper, 1.0 x 2.5 cm2 during synthesis; 10.0 mm diameter cathode pieces for cells · nanowires about 1 um long; carbon fibres about 30 nm diameter | 2 · Characterization · Figures 1a, S2 |
| Ni-HTP monolayer 1 x 1 DFT modelresearch_0613__mat__ni_htp | Model · Model System · Model | computational model with adsorbed O2/LiO2/Li2O2 variantsvacuum slab model · vacuum layer about 20 angstrom | 4 · Computational details |
| Ni-HTP pelletresearch_0613__mat__ni_htp | Pellet · Pristine Control · Pristine Framework | pellet used for two-contact I-V conductivity measurement at 298.25 Knone · L = 2.00 mm; D = 7.00 mm | 13 · Figure S9 caption · Figure S9 |
| Ni-HTP powderresearch_0613__mat__ni_htp | Powder · Pristine Control · Pristine Framework | powder analogue synthesised without carbon papernone; same process without carbon paper | 3 · Experimental Section |
| NiRu-HTP nanowire-array electrode on carbon paperresearch_0613__mat__niru_htp | Electrode · Target Sample · Mixed Metal | ion-exchanged from Ni-HTP electrode; washed and vacuum driedcarbon paper; 10.0 mm diameter cathode pieces for cells · nanowires about 1 um long; carbon fibres about 30 nm diameter | 2 · Characterization · Figure 1 |
| NiRu-HTP monolayer 1 x 1 DFT modelresearch_0613__mat__niru_htp | Model · Model System · Model | computational model obtained by replacing one-third of Ni atoms with Ru atomsvacuum slab model · vacuum layer about 20 angstrom | 4 · Computational details |
| NiRu-HTP pelletresearch_0613__mat__niru_htp | Pellet · Target Sample · Mixed Metal | pellet used for two-contact I-V conductivity measurement at 298.25 Knone · L = 2.00 mm; D = 7.00 mm | 13 · Figure S9 caption · Figure S9 |
| NiRu-HTP powderresearch_0613__mat__niru_htp | Powder · Target Sample · Mixed Metal | powder analogue synthesised without carbon paper and Ru ion-exchangednone; same process without carbon paper | 3 · Experimental Section |