Debela T.T., Yang M.C., Hendon C.H. · Journal of the American Chemical Society · 2023 · 11387-11391
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.
Different computed NH and NH2 stretching frequencies suggest vibrational spectroscopy could help detect hydrogenic defects.
Caveat: The paper proposes the signature computationally; no IR measurement is reported.
main p.4 / article p.11390 · Results and Discussion · Tables S1-S2 · Linked to 3 structured results
For 2H* interstitials, many configurations are energetically competitive, so adatomic protons are not expected to be crystallographically ordered.
Caveat: Only several configurations were sampled out of the 36 possible configurations.
main p.3 / article p.11389 · Results and Discussion · Figures S4-S5 · Linked to 4 structured results
Adatomic hydrogen in vdW-stacked Ni3(HITP)2H2 opens a discrete electronic gap in both in-plane and out-of-plane crystallographic directions.
Caveat: Bulk calculation uses a stoichiometric H*-reduced model, not an experimentally characterised sample.
main p.4 / article p.11390 · Results and Discussion · Figure 5d · Linked to 1 structured result
Interstitial hydrogen in both HIB- and HITP-based conductive MOF models is thermodynamically favourable, with neutral or double-neutral interstitials especially favourable.
Caveat: Formation energies depend on assumed hydrogen chemical potential and computed defect charge/configuration.
main p.1 / article p.11387 · Abstract · Linked to 4 structured results
Hydrogenic defects provide an alternate explanation for activated transport signatures in Ni3(HIB)2 by opening band gaps for H+, H-, H*, and 2H* interstitial configurations.
Caveat: The link to experimental activated transport is interpretive; the paper does not measure transport on defective Ni3(HIB)2.
main p.3 / article p.11389 · Results and Discussion · Figure S4 · Linked to 4 structured results
Interstitial hydrogen is predicted to render Ni3(HITP)2 and Ni3(HIB)2 bulk semiconductors rather than metals.
Caveat: Computational prediction only; no experimental synthesis or transport data are reported in this paper.
main p.1 / article p.11387 · Abstract · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Ni3(HIB)2 conductive 2D metal-organic framework | Ni3(HIB)2Nickel nodes in a charge-neutral 2D kagome lattice. · HIB = hexaiminobenzene, modelled as deprotonated/oxidised HIB3- linkers. | 2D · Model SystemCharge-neutral kagome lattice; predicted monolayer through-bond metal and out-of-plane semiconductor in vdW stacking. | main p.2 / article p.11388 · Introduction · Figure 1 |
| Hydrogen-defective Ni3(HIB)2 model systems | Ni3(HIB)2Hx, x = vacancy/interstitial modelNickel nodes retained from the Ni3(HIB)2 kagome framework. · HIB linkers with hydrogen vacancy, H+, H-, H* or 2H* interstitial configurations. | 2D · Model SystemHydrogenic defect models in charge states q = -1, 0, +1; 2H* interstitial model forms Ni3(HIB)2H2. | main p.2 / article p.11388 · Results and Discussion · Figure 3 |
| Ni3(HITP)2 conductive 2D metal-organic frameworkBrowse family: Ni₃(HITP)₂ / Ni–HITP | Ni3(HITP)2Nickel nodes in a charge-neutral 2D kagome lattice. · HITP = 2,3,6,7,10,11-hexaiminotriphenylene, modelled as deprotonated/oxidised HITP3- linkers. | 2D · Model SystemCharge-neutral kagome lattice; predicted bulk through-space pi-stacking metal and in-plane semiconductor before hydrogenic defects. | main p.2 / article p.11388 · Introduction · Figure 1 |
| Hydrogen-defective Ni3(HITP)2 model systemsBrowse family: Ni₃(HITP)₂ / Ni–HITP | Ni3(HITP)2Hx, x = vacancy/interstitial modelNickel nodes retained from the Ni3(HITP)2 kagome framework. · HITP linkers with hydrogen vacancy, H+, H-, H* or 2H* interstitial configurations. | 2D · Model SystemHydrogenic defect models in monolayer and vdW-stacked bulk Ni3(HITP)2; 2H* interstitial model forms Ni3(HITP)2H2. | main p.3 / article p.11389 · Results and Discussion · Figure 5 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Ni3(HIB)2H2 double neutral interstitial-hydrogen modelsresearch_0044__mat__ni3_hib2_h_defective | Model · Model System · Model | Two neutral interstitial hydrogens (2H*) introduced to two linkers; multiple configurations sampled.Monolayer model. | main p.3 / article p.11389 · Results and Discussion · Figure 3c and Figure S4 |
| Ni3(HIB)2H single interstitial-hydrogen modelsresearch_0044__mat__ni3_hib2_h_defective | Model · Model System · Model | Interstitial hydrogen considered as H+, H-, and neutral radical H* in Ni3(HIB)2H.Monolayer model. | SI p.6 · Figure S4 caption · Figure S4 |
| Ni3(HIB)2 hydrogen-vacancy modelresearch_0044__mat__ni3_hib2_h_defective | Model · Model System · Model | Hydrogen vacancy (VH) considered in charge states q = -1, 0, +1 under H-rich and H-poor chemical potentials.Monolayer model. | main p.2 / article p.11388 · Results and Discussion · Figure 3a |
| Pristine monolayer Ni3(HIB)2 computational modelresearch_0044__mat__ni3_hib2 | Model · Model System · Model | Periodic DFT monolayer model, no hydrogenic defect.Single monolayer with 20 A vacuum along z direction in SI calculations. | SI p.1 · Computational Details |
| vdW-stacked bulk Ni3(HITP)2H2 H*-reduced computational modelresearch_0044__mat__ni3_hitp2_h_defective | Model · Model System · Model | Stoichiometric H*-reduced MOF with adatomic H* per linker.Bulk vdW stacked crystal model. | main p.4 / article p.11390 · Results and Discussion · Figure 5d |
| Pristine vdW-stacked bulk Ni3(HITP)2 computational modelresearch_0044__mat__ni3_hitp2 | Model · Model System · Model | Pristine stacked model used as comparison for H*-reduced bulk calculation.Bulk vdW stacked crystal model. | main p.4 / article p.11390 · Results and Discussion · Figure 5d |
| Ni3(HITP)2H2 double neutral interstitial-hydrogen modelsresearch_0044__mat__ni3_hitp2_h_defective | Model · Model System · Model | Two neutral interstitial hydrogens (2H*) introduced to HITP linkers; multiple configurations sampled.Monolayer model. | main p.3 / article p.11389 · Results and Discussion · Figure 5c and Figure S5 |
| Ni3(HITP)2H single interstitial-hydrogen modelsresearch_0044__mat__ni3_hitp2_h_defective | Model · Model System · Model | Interstitial hydrogen considered as H+, H-, and neutral radical H* in Ni3(HITP)2H.Monolayer model. | SI p.7 · Figure S5 caption · Figure S5 |
| Ni3(HITP)2 hydrogen-vacancy modelresearch_0044__mat__ni3_hitp2_h_defective | Model · Model System · Model | Hydrogen vacancy (VH) considered under H-rich and H-poor chemical potentials.Monolayer model. | main p.3 / article p.11389 · Results and Discussion · Figure 5a,b |
| Pristine monolayer Ni3(HITP)2 computational modelresearch_0044__mat__ni3_hitp2 | Model · Model System · Model | Periodic DFT monolayer model, no hydrogenic defect.Single monolayer with 20 A vacuum along z direction in SI calculations. | main p.2 / article p.11388 · Results and Discussion · Figure 2a |