Kang S., Jeon M., Kim J. · ACS Sensors · 2023 · 3448-3457
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.
The mixed-ligand Co-HIB-HITP model shows gas-selective synergistic adsorption for H2S and NH3, with reported adsorption-energy improvements of 158% and 170% over the best unmixed control.
Caveat: Computed adsorption energies only; sensing response and recovery were not experimentally tested.
PDF p7 / article p3454 · Conclusions · Linked to 4 structured results
The authors explicitly note that experimental synthesis and sensing tests, including response/recovery and durability, remain future work.
Caveat: This limits direct evidence for practical sensor performance.
PDF p8 / article p3455 · Conclusions
This is a pure DFT/computational study of model 2D-cMOFs and reports no first-hand synthesis route, activation, measured conductivity, thermoelectric data, porosity experiment, electrochemical testing, or device fabrication.
Caveat: The article cites prior experimental reports for Co-HIB and Co-HITP, but these are not first-hand recipes in this paper and are excluded by the computational no-synthesis-route rule.
PDF p1 / article p3448 · Abstract
The authors attribute Co-HIB-HITP synergy to a combination of large interlayer displacement and intermediate Co-metal density (5.25%), which exposes amine groups and Co sites to H2S/NH3 binding sites in slipped-parallel layers.
Caveat: Metal density is reported as a structural descriptor in text; no independent experimental structural refinement of the mixed-ligand model is available.
PDF p7-p8 / article p3454-p3455 · Conclusions · Linked to 4 structured results
Gas selectivity is linked to gas-dependent stacking preference: H2S and NH3 favour AB/slipped stacking, while NO and NO2 favour AA/eclipsed stacking because of different electrostatic interactions with H-rich pore environments.
Caveat: Mechanism inferred from DFT adsorption, Bader charge and CDD, not from experimental gas-sensing measurements.
PDF p7 / article p3454 · Conclusions · Linked to 4 structured results
The computed spin-polarised DOS indicates metallic behaviour for pristine Co-HIB, Co-HITP, and Co-HIB-HITP because the DOS crosses the Fermi level, but no numerical electrical conductivity was measured or calculated.
Caveat: DOS crossing is a computational electronic-structure indicator; it is not a substitute for measured transport under device conditions.
SI p15 · DOS discussion · Figure S10 · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| cobalt-hexaiminobenzene (Co-HIB) | Co-HIB; cobalt hexaaminobenzene/hexaiminobenzene 2D-cMOF modelCo · hexaiminobenzene / hexaaminobenzene-derived amine ligand (HIB) | 2D · Model SystemLayered 2D conductive MOF; eclipsed AA stacking used as PES-predicted stable model. | PDF p3 / article p3450 · Computational Methods - Structure Preparation and PES Construction · Figure 1 |
| mixed-ligand cobalt Co-HIB-HITP | Co-HIB-HITP mixed-ligand 2D-cMOF modelCo · HIB and HITP amine ligands | 2D · Model SystemHypothetical mixed-ligand layered 2D conductive MOF; slipped-parallel AB-type stacking with large interlayer displacement predicted by PES. | PDF p1 / article p3448 · Abstract |
| cobalt-2,3,6,7,10,11-hexaiminotriphenylene (Co-HITP)Browse family: Co₃(HITP)₂ / Co–HITP | Co-HITP; cobalt hexaiminotriphenylene 2D-cMOF modelCo · 2,3,6,7,10,11-hexaiminotriphenylene (HITP) | 2D · Model SystemLayered 2D conductive MOF; slipped-parallel AB stacking used as PES-predicted stable model. | PDF p3 / article p3450 · Computational Methods - Structure Preparation and PES Construction · Figure 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Co-HIB-HITP mixed-ligand periodic multilayer DFT modelresearch_0619__mat__co_hib_hitp | Model · Model System · Model | Mixed-ligand multilayer model constructed by replacing/combining HIB and HITP layers at common Co positions and displacing layers along the ab-plane.multilayer periodic unit cell; no experimental film thickness | PDF p3 / article p3450 · Computational Methods - Structure Preparation and PES Construction · Figure 2 |
| Co-HIB periodic multilayer DFT modelresearch_0619__mat__co_hib | Model · Model System · Model | Relaxed periodic computational model; AA and displaced stacking coordinates evaluated.multilayer periodic unit cell; no experimental film thickness | PDF p3 / article p3450 · Computational Methods - DFT Settings |
| Co-HITP periodic multilayer DFT modelresearch_0619__mat__co_hitp | Model · Model System · Model | Relaxed periodic computational model; AA and AB displaced stacking coordinates evaluated.multilayer periodic unit cell; no experimental film thickness | PDF p3 / article p3450 · Computational Methods - DFT Settings |