cMOF Evidence Base
Computational Modelling — Proton-electron coupling and mixed conductivity in a hydrogen-bonded coordination polymer

Measurement evidence

Computational Modelling

Proton-electron coupling and mixed conductivity in a hydrogen-bonded coordination polymer · Park M., Ju H., Oh J. et al. · Nature Communications · 2025 · 1316

5 measurement groups · 6 results

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

Bader charge analysis

Nitrate-vacancy n-doped Ni-BAND DFT model · Model

Charges compared between pristine and n-doped Ni-BAND.

Atmosphere
computational
Context
n-doped model system
Measurement source
23 · Supplementary Tables · Supplementary Table 6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Bader charge change on bpy upon n-dopingMarked as a best value within this paper-1.1512——SI Table
Exact Reported		23 · Supplementary Tables · Supplementary Table 6
Bader charge change on Ni upon n-doping-0.1273——SI Table
Exact Reported		23 · Supplementary Tables · Supplementary Table 6

Spin-polarised DFT with VASP, PBE functional, PAW potentials, 400 eV cutoff, Gamma-centred 4 x 4 x 3 k-point grid

Density functional theory

Pristine Ni-BAND DFT model · Model

Cell volume and ionic positions optimised from SCXRD structure with fixed cell shape; band structure and DOS post-processed with VASPKIT.

Atmosphere
computational
Geometry
periodic crystal model
Context
pristine model system
Measurement source
9 · Methods · Fig. 5e
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT pristine Ni-BAND band gap1.71 eV——Text
Exact Reported		2 · Supplementary Note 1 · Fig. 5e

Spin-polarised DFT nitrate-vacancy model

Density functional theory

Nitrate-vacancy n-doped Ni-BAND DFT model · Model

NO3- vacancy/removed model used to evaluate n-doping, band-gap reduction and band dispersion.

Atmosphere
computational
Geometry
periodic defect model
Context
n-doped model system
Measurement source
2 · Supplementary Note 1 · Fig. 5f,g
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT nitrate-vacancy n-doped Ni-BAND band gap1.10 eV——Text
Exact Reported		2 · Supplementary Note 1 · Fig. 5f

Gaussian 16 molecular DFT, B3LYP functional, def2-TZVPP basis

Density functional theory

Pristine Ni-BAND DFT model · Model

Molecular orbital analysis of [Ni(bpy)2(H2O)2(DMF)2]2+ from VASP-optimised structure.

Atmosphere
computational
Geometry
backbone monomer model
Context
pristine model system
Measurement source
2 · Supplementary Note 1 · Supplementary Fig. 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource

DFT O-H bond-energy calculation

Density functional theory

Pristine Ni-BAND DFT model · Model

Computed model comparing Ni-BAND with water ligand and deprotonated hydroxide ligand.

Atmosphere
computational
Context
pristine model system
Measurement source
12 · Supplementary Figures · Supplementary Fig. 9
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
O-H bond energy in coordinated H2O ligandMarked as a best value within this paper4.85 eV——Text
Exact Reported		5 · Results · Supplementary Fig. 9
O-H bond energy in pure water comparator7.11 eV——Text
Exact Reported		5 · Results · Supplementary Fig. 9