Debela T.T., Hendon C.H. · ACS Materials Letters · 2024 · 2698-2702
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.
This paper reports first-hand DFT modelling of Cu3(HITP)2 hydrogenic defects and does not provide an experimental synthesis route or measured conductivity dataset.
Caveat: The introduction cites experimental conductivity/sensing literature, but those are not first-hand measurements in this article.
main p.2 and p.4, article pp.2699 and 2701 · Computational details; Author contributions
Hydrogen atom defects are predicted not to grossly alter the electronic properties of Cu3(HITP)2, although they tune the band gap from 0.26 to 0.71 eV depending on defect state.
Caveat: All values are computed monolayer results; no experimental band gaps or conductivities are measured.
main p.4, article p.2701 · Conclusions · Figure 2; Figure 3 · Linked to 5 structured results
Interstitial hydrogen is thermodynamically favoured in monolayer Cu3(HITP)2, with H+ and H* predicted to form spontaneously and 2H* being the most favourable configuration.
Caveat: Exact interstitial formation energies are mostly figure-read rather than tabulated.
main p.3, article p.2700 · Results and discussion · Figure 2 · Linked to 4 structured results
Hydrogenic defects in triphenylene-based conductive MOFs are proposed to be driven mainly by linker chemistry, with little dependence on metal identity between Cu3(HITP)2 and Ni3(HITP)2.
Caveat: Ni3(HITP)2 comparison relies on previous work cited as ref. 26, not newly extracted first-hand data here.
main p.4, article p.2701 · Conclusions · Linked to 2 structured results
The authors argue that Cu+ defects are unlikely to arise from hydrogen inclusion alone because Cu d-states are poorly positioned for reduction/delocalisation into ligand-centred bands.
Caveat: Mechanistic inference from computed electronic structure; possible correlated linker vacancies or structural defects are left unresolved.
main p.4, article p.2701 · Conclusions · Linked to 2 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Cu3(HITP)2 with two neutral interstitial hydrogens (2Hi)Browse family: Cu₃(HITP)₂ / Cu–HITP | Cu3(HITP)2 plus 2H*Cu2+ near-square-planar N coordination retained in monolayer model. · Two HITP linkers each rearomatised by one added neutral H atom. | 2D · Model SystemDefective monolayer model with one neutral H interstitial per linker. | main p.3, article p.2700 · Results and discussion · Figure 2a,d |
| Cu3(HITP)2 with single interstitial hydrogen (Hi)Browse family: Cu₃(HITP)₂ / Cu–HITP | Cu3(HITP)2 plus H; charge states H+, H*, H-Cu2+ near-square-planar N coordination retained in monolayer model. · HITP linker with one added adatomic/interstitial H on N-donor site; charge state controls electron count and ring rearomatisation. | 2D · Model SystemPoint-defect monolayer model derived from honeycomb Cu3(HITP)2. | main p.3, article p.2700 · Results and discussion · Figure 2a-c; Figure 3 |
| Cu3(HITP)2 with hydrogen vacancy (VH)Browse family: Cu₃(HITP)₂ / Cu–HITP | Cu3(HITP)2 minus H; charge states q = -1, 0, +1Cu2+ near-square-planar N coordination retained in monolayer model. · HITP linker with one H removed to represent over-deprotonation. | 2D · Model SystemPoint-defect monolayer model derived from honeycomb Cu3(HITP)2. | main p.3, article p.2700 · Results and discussion · Figure 2a-c |
| Monolayer Cu3(HITP)2Browse family: Cu₃(HITP)₂ / Cu–HITP | Cu3(HITP)2Cu2+ centres in near-square-planar N coordination; one unpaired d electron per Cu centre. · HITP = 2,3,6,7,10,11-hexaiminotriphenylene, modelled as linkers having lost 6H+ and 3e- during assembly. | 2D · Model SystemHoneycomb monolayer lattice; slightly buckled 2D sheets; narrow-gap semiconductor in spin-polarised HSEsol calculations. | main p.2, article p.2699 · Results and discussion · Figure 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Cu3(HITP)2 with two neutral interstitial H* defectsresearch_0591__mat__cu3_hitp2_2h_interstitial_model | Model · Model System · Model | Two neutral interstitial H atoms, one per linker.not_applicable · monolayer model with 20 Angstrom vacuum in z direction | main p.3, article p.2700 · Results and discussion · Figure 2a,d |
| Cu3(HITP)2 with interstitial H-research_0591__mat__cu3_hitp2_h_interstitial_model | Model · Model System · Model | Single interstitial H charged-defect model, q = -1.not_applicable · monolayer model with 20 Angstrom vacuum in z direction | main p.3-4, article pp.2700-2701 · Results and discussion · Figure 2; Figure 3c |
| Cu3(HITP)2 with neutral interstitial H*research_0591__mat__cu3_hitp2_h_interstitial_model | Model · Model System · Model | Single interstitial H charged-defect model, q = 0.not_applicable · monolayer model with 20 Angstrom vacuum in z direction | main p.1-3, article pp.2698-2700 · Abstract; Results and discussion · Scheme 1; Figure 3a |
| Cu3(HITP)2 with interstitial H+research_0591__mat__cu3_hitp2_h_interstitial_model | Model · Model System · Model | Single interstitial H charged-defect model, q = +1.not_applicable · monolayer model with 20 Angstrom vacuum in z direction | main p.3, article p.2700 · Results and discussion · Figure 2; Figure 3b |
| Pristine monolayer Cu3(HITP)2 computational cellresearch_0591__mat__cu3_hitp2_pristine_model | Model · Model System · Model | Spin-polarised DFT-optimised monolayer; ferromagnetic order enforced after 2 x 2 magnetic-ordering check.not_applicable · monolayer model with 20 Angstrom vacuum in z direction | main p.2, article p.2699 · Computational details · Figure 1 |
| Hydrogen-vacancy Cu3(HITP)2 modelresearch_0591__mat__cu3_hitp2_h_vacancy_model | Model · Model System · Model | Charged-defect DFT model for VH with q = -1, 0, +1.not_applicable · monolayer model with 20 Angstrom vacuum in z direction | main p.3, article p.2700 · Results and discussion · Figure 2 |