Computational Modelling — Electrodeposition of Ni/Cu Bimetallic Conductive Metal–Organic Frameworks Electrocatalysts with Boosted Oxygen Reduction Activity for Zinc–Air Batteries

6 measurement groups · 5 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Cu3(HITP)2 DFT model · Model

Geometry optimised until forces below 0.05 eV/A; total energies converged to 1e-5 eV; Gibbs free energy G = Etot + EZPE - TS.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu3(HITP)2 calculated ORR pathwayMarked as a best value within this paper	four-electron adsorption evolution mechanism	—	—	Text Rounded Reported	6 · 2.2 Catalytic Properties for the Oxygen Reduction Reaction · Figure 3g,i

Ni3(HITP)2 DFT model · Model

Geometry optimised until forces below 0.05 eV/A; total energies converged to 1e-5 eV; Gibbs free energy G = Etot + EZPE - TS.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

Ni3(HITP)2 DFT model · Model

Geometry optimised until forces below 0.05 eV/A; total energies converged to 1e-5 eV; Gibbs free energy G = Etot + EZPE - TS.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni3(HITP)2 calculated ORR pathway	two-electron adsorption evolution mechanism	—	—	Text Rounded Reported	6 · 2.2 Catalytic Properties for the Oxygen Reduction Reaction · Figure 3g,h

Cu3(HITP)2 DFT model · Model

TDOS and PDOS used to compare electronic states near the Fermi level and adsorbed O orbital overlap.

Atmosphere: computational model
Geometry: periodic M3(HITP)2 model systems
Context: model systems for pristine Ni3(HITP)2 and Cu3(HITP)2 frameworks
Measurement source: 6-8 · 2.2 Catalytic Properties for the Oxygen Reduction Reaction · Figure 3j; Figure S19

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu substitution conductivity effect	decrease in electrical conductivity when Ni was replaced by Cu caused by unpaired 3d9 electron and Jahn-Teller effect	—	—	Text Qualitative	6 · 2.2 Catalytic Properties for the Oxygen Reduction Reaction · Figure 3j; Figure S18

Cu3(HITP)2 DFT model · Model

TDOS and PDOS used to compare electronic states near the Fermi level and adsorbed O orbital overlap.

Atmosphere: computational model
Geometry: periodic M3(HITP)2 model systems
Context: model systems for pristine Ni3(HITP)2 and Cu3(HITP)2 frameworks
Measurement source: 6-8 · 2.2 Catalytic Properties for the Oxygen Reduction Reaction · Figure 3j; Figure S19

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Electronic states at Fermi level	both Ni3(HITP)2 and Cu3(HITP)2 showed electronic states at the Fermi level	—	—	Text Qualitative	6 · 2.2 Catalytic Properties for the Oxygen Reduction Reaction · Figure 3j

Ni3(HITP)2 DFT model · Model

TDOS and PDOS used to compare electronic states near the Fermi level and adsorbed O orbital overlap.

Atmosphere: computational model
Geometry: periodic M3(HITP)2 model systems
Context: model systems for pristine Ni3(HITP)2 and Cu3(HITP)2 frameworks
Measurement source: 6-8 · 2.2 Catalytic Properties for the Oxygen Reduction Reaction · Figure 3j; Figure S19

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Relative calculated electrical conductivity	Ni3(HITP)2 electrical conductivity better than Cu3(HITP)2	—	—	Text Qualitative	6 · 2.2 Catalytic Properties for the Oxygen Reduction Reaction · Figure 3j