Bhauriyal P., Heine T. · Journal of Materials Chemistry A · 2022 · 12400-12408
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.
For the Li2S decomposition charging process, the suitability order is Cu3(HITP)2 > Co3(THT)2 > Ni3(HITP)2 > Co3(HITP)2 > Co3(HOTP)2.
Caveat: Based on CI-NEB barriers for model surfaces; no experimental charge/discharge cycling in this paper.
PDF p6 / article p12405 · 3.2.3.2 Charging process · Figure 5; Table S1 · Linked to 5 structured results
Co3(THT)2 is identified as the best overall Li-S cathode-host model because it balances strong anchoring, moderate Li+ diffusion, low Li2S decomposition barrier, low discharge free-energy requirement, retained small band gaps, and high computed sulfur loading.
Caveat: Best overall is a computational ranking, not a demonstrated experimental battery performance.
PDF p7-p8 / article p12406-p12407 · 3.3 Triangle of reactivity; Conclusion · Figure 6 · Linked to 8 structured results
Computed Li+ diffusion priority follows Ni3(HITP)2 > Co3(HITP)2 > Co3(THT)2 > Cu3(HITP)2 > Co3(HOTP)2.
Caveat: The ordering is based on computational path-1 barriers; no rate capability experiment is reported.
PDF p5 / article p12404 · 3.2.2 Diffusivity · Figure 3; Table S1 · Linked to 5 structured results
Electrical conductivity is discussed qualitatively and inferred from metallic or small-gap band structures; no numerical conductivity value is provided for any model in this paper.
Caveat: Prior experimental literature on conductive MOFs is cited, but those data are not first-hand results of this paper.
PDF p3 / article p12402 · 3.1 Structural and electronic properties · Figure 1 · Linked to 3 structured results
The paper is a first-principles computational screening study and does not report first-hand synthesis routes or experimental samples for the investigated MOF models.
Caveat: The introduction references previously synthesised conductive MOFs, but this paper itself reports DFT model systems only.
PDF p2 / article p12401 · Introduction; Computational details
Anchoring efficiency follows Co3(HOTP)2 > Co3(THT)2 > Co3(HITP)2 > Cu3(HITP)2 > Ni3(HITP)2, governed by metal choice and N/O/S linker functional group.
Caveat: Ordering is based on computational adsorption energies and Bader charge analysis, not measured polysulfide-shuttle suppression.
PDF p5 / article p12404 · 3.2.1 Anchoring of Li2Sx on 2D MOFs · Figure 2; Table S1 · Linked to 6 structured results
Co3(HOTP)2 provides the strongest anchoring but is penalised by high Li+ diffusion and Li2S decomposition barriers.
Caveat: The tradeoff is computational and may depend on model assumptions and electrolyte environment.
PDF p7-p8 / article p12406-p12407 · Conclusion · Linked to 3 structured results
All five 2D MOF models exhibit pi-d conjugated electronic characteristics near the Fermi level, which the authors link to favourable intralayer charge transport for Li-S redox reactions.
Caveat: No numerical electrical conductivity was calculated or experimentally measured in this paper.
PDF p3 / article p12402 · 3.1 Structural and electronic properties · Figure 1 · Linked to 5 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Co3(2,3,6,7,10,11-hexaiminotriphenylene)2Browse family: Co₃(HITP)₂ / Co–HITP | Co3(HITP)2Co · 2,3,6,7,10,11-hexaiminotriphenylene (HITP), nitrogen-based linker | 2D · Model SystemTriphenylene-based 2D honeycomb MOF monolayer; metal atoms form a kagome lattice; ferromagnetic ground state. | PDF p2 / article p12401 · Introduction; Results and discussion · Figure 1; Table 1 |
| Co3(2,3,6,7,10,11-hexahydroxytriphenylene)2 | Co3(HOTP)2Co · 2,3,6,7,10,11-hexahydroxytriphenylene (HOTP), oxygen-based linker | 2D · Model SystemTriphenylene-based 2D honeycomb MOF monolayer; ferromagnetic half-metallic model. | PDF p2-p3 / article p12401-p12402 · Introduction; 3.1 Structural and electronic properties · Figure 1; Table 1 |
| Co3(triphenylene-2,3,6,7,10,11-hexathiol)2 | Co3(THT)2Co · triphenylene-2,3,6,7,10,11-hexathiol (THT), sulfur-based linker | 2D · Model SystemTriphenylene-based 2D honeycomb MOF monolayer; ferromagnetic spin-polarised semiconductor. | PDF p1-p2 / article p12400-p12401 · Abstract; Introduction · Figure 1; Table 1 |
| Li2S adsorbed Co3(THT)2 model | Li2S@Co3(THT)2Co · THT sulfur-based linker with adsorbed Li2S | 2D · Model SystemGuest-loaded computational adsorption model for Li2S on Co3(THT)2. | SI p5-p6 / S5-S6 · Figure S7 text · Figure S7 |
| S8 adsorbed Co3(THT)2 model | S8@Co3(THT)2Co · THT sulfur-based linker with adsorbed S8 | 2D · Model SystemGuest-loaded computational adsorption model on both sides of the Co3(THT)2 monolayer surface. | SI p5-p6 / S5-S6 · Figures S7-S8 · Figure S7; Figure S8 |
| Cu3(2,3,6,7,10,11-hexaiminotriphenylene)2Browse family: Cu₃(HITP)₂ / Cu–HITP | Cu3(HITP)2Cu · 2,3,6,7,10,11-hexaiminotriphenylene (HITP), nitrogen-based linker | 2D · Model SystemTriphenylene-based 2D honeycomb MOF monolayer; buckled Cu-centre configuration. | PDF p2-p3 / article p12401-p12402 · Introduction; 3.1 Structural and electronic properties · Figure 1; Table 1 |
| Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2Browse family: Ni₃(HITP)₂ / Ni–HITP | Ni3(HITP)2Ni · 2,3,6,7,10,11-hexaiminotriphenylene (HITP), nitrogen-based linker | 2D · Model SystemTriphenylene-based 2D honeycomb MOF monolayer; non-magnetic ground state. | PDF p2-p3 / article p12401-p12402 · Introduction; 3.1 Structural and electronic properties · Figure 1; Table 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Co3(HITP)2 periodic monolayer DFT modelresearch_0705__mat__co3_hitp2 | Model · Model System · Model | Geometry-optimised spin-polarised periodic DFT model.monolayer; periodic slab with 25 Angstrom vacuum along z | PDF p2 / article p12401 · Computational details |
| Co3(HOTP)2 periodic monolayer DFT modelresearch_0705__mat__co3_hotp2 | Model · Model System · Model | Geometry-optimised spin-polarised periodic DFT model.monolayer; periodic slab with 25 Angstrom vacuum along z | PDF p3 / article p12402 · 3.1 Structural and electronic properties · Figure 1 |
| Li2S adsorbed Co3(THT)2 periodic DFT modelresearch_0705__mat__co3_tht2_li2s | Model · Model System · Model | Optimised Li2S adsorbed Co3(THT)2 model.monolayer adsorption model | SI p5-p6 / S5-S6 · Figure S7 text · Figure S7 |
| Co3(THT)2 periodic monolayer DFT modelresearch_0705__mat__co3_tht2 | Model · Model System · Model | Geometry-optimised spin-polarised periodic DFT model.monolayer; periodic slab with 25 Angstrom vacuum along z | PDF p3 / article p12402 · 3.1 Structural and electronic properties · Figure 1 |
| S8 adsorbed Co3(THT)2 periodic DFT modelresearch_0705__mat__co3_tht2_s8 | Model · Model System · Model | Optimised S8-loaded Co3(THT)2 model, including maximum surface loading on both sides of the unit cell.monolayer adsorption model | SI p6 / S6 · Figure S8 text · Figure S8 |
| Cu3(HITP)2 periodic monolayer DFT modelresearch_0705__mat__cu3_hitp2 | Model · Model System · Model | Geometry-optimised spin-polarised periodic DFT model.monolayer; periodic slab with 25 Angstrom vacuum along z | PDF p3 / article p12402 · 3.1 Structural and electronic properties · Figure 1 |
| Ni3(HITP)2 periodic monolayer DFT modelresearch_0705__mat__ni3_hitp2 | Model · Model System · Model | Geometry-optimised spin-polarised periodic DFT model.monolayer; periodic slab with 25 Angstrom vacuum along z | PDF p3 / article p12402 · 3.1 Structural and electronic properties · Figure 1 |