cMOF Evidence Base
Computational Modelling — Fabrication of a Novel Cu Based Conjugated Coordination Polymer for Effective Electroreduction of Nitrate to Ammonia and Zn–Nitrate Batteries

Measurement evidence

Computational Modelling

Fabrication of a Novel Cu Based Conjugated Coordination Polymer for Effective Electroreduction of Nitrate to Ammonia and Zn–Nitrate Batteries · Wang W., Chen B., Guo J. et al. · Advanced Functional Materials · 2025 · 2501057

2 measurement groups · 12 results

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

DFT using VASP, PAW, PBE-GGA, 400 eV plane-wave cutoff, 3 x 3 x 1 k-point mesh

Density functional theory

Cu-O4 Cu3(HHTP)2 DFT model · Model

Cu3(HHTP)2 surface model; Gibbs free energies at 298.15 K using harmonic approximation; convergence 1e-5 eV and 0.03 eV A-1.

Temperature
298.15
Atmosphere
not_applicable
Geometry
periodic surface model
Context
model system
Measurement source
8 and 10 · Results and Discussions; DFT Calculation Details · Figure 5
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Electron transfer to adsorbed *NO30.95 e-——Text
Exact Reported		7 · Results and Discussions · Figure 5a
Hydrogen adsorption energy1.59 eV——Text
Exact Reported		8 · Results and Discussions · Figure 5d
NO3- adsorption energy-0.44 eV——Text
Exact Reported		8 · Results and Discussions · Figure 5c
Potential determining step energy barrier2.0 eV for ammonia release——Text
Exact Reported		8 · Results and Discussions · Figure S27
Second potential determining step energy barrier1.8 eV for *NO to *NOH——Text
Exact Reported		8 · Results and Discussions · Figure S27

DFT using VASP, PAW, PBE-GGA, 400 eV plane-wave cutoff, 3 x 3 x 1 k-point mesh

Density functional theory

Cu-N4 Cu3(HITP)2 DFT model · Model

Cu3(HITP)2 surface model; Gibbs free energies at 298.15 K using harmonic approximation; convergence 1e-5 eV and 0.03 eV A-1.

Temperature
298.15
Atmosphere
not_applicable
Geometry
periodic surface model
Context
model system
Measurement source
8 and 10 · Results and Discussions; DFT Calculation Details · Figure 5
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Electron transfer to adsorbed *NO3Marked as a best value within this paper1.08 e-——Text
Exact Reported		7 · Results and Discussions · Figure 5a
Hydrogen adsorption energyMarked as a best value within this paper1.89 eV——Text
Exact Reported		8 · Results and Discussions · Figure 5d
Barrier for forming *N intermediate3.4 eV——Text
Exact Reported		8 · Results and Discussions · Figure 5c
*NO3 to *NO2 free energy-1.15 eV——Text
Exact Reported		8 · Results and Discussions · Figure 5c
NO3- adsorption energyMarked as a best value within this paper-0.68 eV——Text
Exact Reported		8 · Results and Discussions · Figure 5c
*NO2 to *NO free energy-0.38 eV——Text
Exact Reported		8 · Results and Discussions · Figure 5c
Potential determining step energy barrierMarked as a best value within this paper1.54 eV for final ammonia release——Text
Exact Reported		8 · Results and Discussions · Figure S26