Primary study2025
Rational Design of Conductive MOF-Based Diatomic Electrocatalysts for Selective Ammonia Synthesis
Li Q., Jia C., Wang Q. et al. · Journal of the American Chemical Society · 2025
Reported here: DFT model CuxNiy-DBCO slabs
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DFT model CuxNiy-DBCO slabs
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2025–2025publication span
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| DFT model CuxNiy-DBCO slabs2025 · Rational Design of Conductive MOF-Based Diatomic Electrocatalysts for Selective Ammonia Synthesis | Cu-DBCO, Cu75Ni25-DBCO, Cu50Ni50-DBCO, Cu25Ni75-DBCO, Ni-DBCO modelsIdealised Cu and/or Ni sites · DBCO-like model framework | 2D · Model SystemPeriodic VASP models of conductive MOF layers with varied Cu/Ni ratios. | 9 · Calculation method · Figure S37 |