Wang J., Li F., Liu Z. et al. · ACS Applied Materials and Interfaces · 2021 · 61205-61214
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.
All 13 calculated 2D MOFs have positive computed dissolution potentials, supporting electrochemical stability by the authors' Udiss > 0 criterion.
Caveat: Criterion is explicitly described as relatively loose because electron transfer in 2D MOFs may differ from bulk-crystal cases.
PDF p4 / article p.61208 · Results and Discussion - Electronic Structures and Stability · Table S1 · Linked to 13 structured results
Cu3(HITP)2 is predicted to act as a bifunctional electrocatalyst for both sulfur reduction and Li2S decomposition in Li-S batteries.
Caveat: Prediction is based on DFT model systems, not experimental battery cycling.
PDF p8 / article p.61212 · Conclusions · Linked to 4 structured results
The assigned article is a first-principles computational study and reports no first-hand synthesis, activation, porosity measurement, or experimental device fabrication.
Caveat: The introduction cites prior experimental synthesis of related MOFs, but those are literature context rather than routes from this paper.
PDF p2 / article p.61206 · Methods and Computational Details
The authors propose a descriptor phi combining transition-metal valence/electronegativity and nearest-neighbour N/O/S electronegativity to rationalise a volcano relation for Li2S6 binding.
Caveat: Descriptor values and charge-transfer coordinates are shown graphically; this extraction did not digitise all phi or charge-transfer values.
PDF p7 / article p.61211 · Results and Discussion - Descriptor and Volcano Plot · Figure 7 / Equation 9 · Linked to 13 structured results
Cu3(HITP)2, Zn3(HITP)2, and Cu3(C18H9O3N3)2 are identified as the strongest candidates because they combine suitable LiPS binding with conductivity and favourable SRR/Li2S decomposition metrics.
Caveat: All values are computational predictions; no experimental Li-S cell validation is reported in this article.
PDF p8 / article p.61212 · Conclusions · Linked to 6 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Co3(HHTP)2Browse family: Co₃(HHTP)₂ / Co–HHTP | Co3(HHTP)2Co transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · HHTP (2,3,6,7,10,11-hexahydroxytriphenylene; C18H6O6) | 2D · Model SystemO-coordinated TM3(HHTP)2 kagome 2D MOF; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
| Co3(HITP)2Browse family: Co₃(HITP)₂ / Co–HITP | Co3(HITP)2Co transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · HITP (2,3,6,7,10,11-hexaiminotriphenylene; C18H12N6) | 2D · Model SystemN-coordinated TM3(HITP)2 kagome 2D MOF; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
| Co3(HTTP)2 | Co3(HTTP)2Co transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · HTTP (2,3,6,7,10,11-triphenylenehexathiolate; C18H6S6) | 2D · Model SystemS-coordinated TM3(HTTP)2 kagome 2D MOF; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
| Cu3(C18H9O3N3)2 | Cu3(C18H9O3N3)2Cu transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · Mixed N/O ligand environment, C18H9O3N3 unit | 2D · Model Systemmixed N/O-coordinated 2D MOF monolayer; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
| Cu3(HHTP)2Browse family: Cu₃(HHTP)₂ / Cu–HHTP | Cu3(HHTP)2Cu transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · HHTP (2,3,6,7,10,11-hexahydroxytriphenylene; C18H6O6) | 2D · Model SystemO-coordinated TM3(HHTP)2 kagome 2D MOF; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
| Cu3(HITP)2Browse family: Cu₃(HITP)₂ / Cu–HITP | Cu3(HITP)2Cu transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · HITP (2,3,6,7,10,11-hexaiminotriphenylene; C18H12N6) | 2D · Model SystemN-coordinated TM3(HITP)2 kagome 2D MOF; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
| Cu3(HTTP)2 | Cu3(HTTP)2Cu transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · HTTP (2,3,6,7,10,11-triphenylenehexathiolate; C18H6S6) | 2D · Model SystemS-coordinated TM3(HTTP)2 kagome 2D MOF; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
| Ni3(HHTP)2Browse family: Ni₃(HHTP)₂ / Ni–HHTP | Ni3(HHTP)2Ni transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · HHTP (2,3,6,7,10,11-hexahydroxytriphenylene; C18H6O6) | 2D · Model SystemO-coordinated TM3(HHTP)2 kagome 2D MOF; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
| Ni3(HITP)2Browse family: Ni₃(HITP)₂ / Ni–HITP | Ni3(HITP)2Ni transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · HITP (2,3,6,7,10,11-hexaiminotriphenylene; C18H12N6) | 2D · Model SystemN-coordinated TM3(HITP)2 kagome 2D MOF; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
| Ni3(HTTP)2 | Ni3(HTTP)2Ni transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · HTTP (2,3,6,7,10,11-triphenylenehexathiolate; C18H6S6) | 2D · Model SystemS-coordinated TM3(HTTP)2 kagome 2D MOF; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
| Zn3(HHTP)2Browse family: Zn–HHTP family | Zn3(HHTP)2Zn transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · HHTP (2,3,6,7,10,11-hexahydroxytriphenylene; C18H6O6) | 2D · Model SystemO-coordinated TM3(HHTP)2 kagome 2D MOF; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
| Zn3(HITP)2 | Zn3(HITP)2Zn transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · HITP (2,3,6,7,10,11-hexaiminotriphenylene; C18H12N6) | 2D · Model SystemN-coordinated TM3(HITP)2 kagome 2D MOF; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
| Zn3(HTTP)2 | Zn3(HTTP)2Zn transition-metal nodes coordinated by N/O/S donor atoms in the 2D framework · HTTP (2,3,6,7,10,11-triphenylenehexathiolate; C18H6S6) | 2D · Model SystemS-coordinated TM3(HTTP)2 kagome 2D MOF; periodic monolayer slab model with kagome sublattice where applicable. | PDF p2 / article p.61206 · Introduction |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Co3(HHTP)2 DFT monolayer modelresearch_0536__mat__m_co_hhtp | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |
| Co3(HITP)2 DFT monolayer modelresearch_0536__mat__m_co_hitp | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |
| Co3(HTTP)2 DFT monolayer modelresearch_0536__mat__m_co_http | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |
| Cu3(C18H9O3N3)2 DFT monolayer modelresearch_0536__mat__m_cu_c18h9o3n3 | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |
| Cu3(HHTP)2 DFT monolayer modelresearch_0536__mat__m_cu_hhtp | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |
| Cu3(HITP)2 DFT monolayer modelresearch_0536__mat__m_cu_hitp | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |
| Cu3(HTTP)2 DFT monolayer modelresearch_0536__mat__m_cu_http | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |
| Ni3(HHTP)2 DFT monolayer modelresearch_0536__mat__m_ni_hhtp | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |
| Ni3(HITP)2 DFT monolayer modelresearch_0536__mat__m_ni_hitp | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |
| Ni3(HTTP)2 DFT monolayer modelresearch_0536__mat__m_ni_http | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |
| Zn3(HHTP)2 DFT monolayer modelresearch_0536__mat__m_zn_hhtp | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |
| Zn3(HITP)2 DFT monolayer modelresearch_0536__mat__m_zn_hitp | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |
| Zn3(HTTP)2 DFT monolayer modelresearch_0536__mat__m_zn_http | Model · Model System · Model | Spin-polarised DFT geometry/electronic-structure model; LiPS adsorption and electrocatalysis calculations where applicable.monolayer slab model; 20 Angstrom vacuum in z direction | PDF p2 / article p.61206 · Methods and Computational Details |