Primary study2022
Atomically Precise Integration of Multiple Functional Motifs in Catalytic Metal-Organic Frameworks for Highly Efficient Nitrate Electroreduction
Lv Y., Su J., Gu Y. et al. · JACS Au · 2022
Reported here: Periodic DFT model of In8
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Periodic DFT model of In8
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2022–2022publication span
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| Periodic DFT model of In82022 · Atomically Precise Integration of Multiple Functional Motifs in Catalytic Metal-Organic Frameworks for Highly Efficient Nitrate Electroreduction | Periodic In8 model cell 37.1 x 13.4 x 17.8 A3In centres in the In8 periodic framework model. · H4TTFOC4- / TTFOC-derived ligand environment in the model. | 2D · Model SystemPeriodic boundary-condition model used for NO3RR and HER free-energy calculations. | main p.10, article p.2774 · DFT Calculations |