Computational Modelling — Two-Dimensional Conductive Ni-HAB as a Catalyst for the Electrochemical Oxygen Reduction Reaction

4 measurement groups · 27 results

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

DFT, spin-polarised GGA/BEEF-vdW in Quantum Espresso via ASE

Density functional theory

Cu-HAB DFT model · Model

Same DFT setup as Ni-HAB: GBRV pseudopotentials, 500 eV wavefunction cutoff, 5000 eV charge-density cutoff, 15 A vacuum, dipole correction, (3,3,1) k-point grid.

Temperature: 298.15
Atmosphere: computational
Geometry: periodic 2D-MOF slab/cell
Context: model system
Measurement source: S4-S9 · Section 4. Theoretical DFT Study · Supplementary Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-HAB bridge/linker site ORR limiting potential	0.331 V	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Cu-HAB bridge/linker site DeltaGO**	3.928 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Cu-HAB bridge/linker site DeltaGOH**	1.124 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Cu-HAB bridge/linker site DeltaGOOH**	4.589 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
Cu-HAB metal site ORR limiting potential	-0.165 V	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Cu-HAB metal site DeltaGO**	3.746 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Cu-HAB metal site DeltaGOH**	1.760 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Cu-HAB metal site DeltaGOOH**	5.085 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2

single-point DFT pulling calculation for *OH in Ni-HAB pore

Density functional theory

Ni-HAB DFT model · Model

Optimised Ni-HAB with *OH at linker site, followed by single-point calculations as *OH is pulled away from the linker site; fully protonated and partially deprotonated models compared.

Atmosphere: computational
Geometry: periodic Ni-HAB pore model
Context: model system
Measurement source: S7-S9 · Section 4.4 Linker Site Hydrogen Bonding Strength · Figure S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*partially deprotonated Ni-HAB OH binding-energy maximum**	0.83 eV	—	—	Text Approximate	S8 · Section 4.4 Linker Site Hydrogen Bonding Strength · Figure S5
*fully protonated Ni-HAB OH hydrogen-bonding interaction estimate**Marked as a best value within this paper	1.43 eV difference between highest energy state and fully adsorbed state	—	—	Text Approximate	S8 · Section 4.4 Linker Site Hydrogen Bonding Strength · Figure S5
estimated hydrogen-bonding energy per N-H group	0.36 eV/bond	—	—	Calculated From Reported Approximate	S8 · Section 4.4 Linker Site Hydrogen Bonding Strength · Figure S5

DFT, spin-polarised GGA/BEEF-vdW in Quantum Espresso via ASE

Density functional theory

Ni-HAB DFT model · Model

GBRV ultrasoft pseudopotentials, SCF threshold 1E-5 eV, force criterion <0.03 eV/A, BFGS/QuasiNewton, plane-wave cutoff 500 eV, charge-density cutoff 5000 eV, 15 A vacuum, dipole correction, Monkhorst-Pack k-point grid (3,3,1).

Temperature: 298.15
Atmosphere: computational
Geometry: periodic 2D-MOF slab/cell
Context: model system
Measurement source: S4-S9 · Section 4. Theoretical DFT Study · Supplementary Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-HAB bridge/linker site ORR limiting potentialMarked as a best value within this paper	0.673 V	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Ni-HAB bridge/linker site DeltaGO**	3.437 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Ni-HAB bridge/linker site DeltaGOH**Marked as a best value within this paper	0.974 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Ni-HAB bridge/linker site DeltaGOOH**	4.111 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
Ni-HAB metal site ORR limiting potential	0.091 V	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Ni-HAB metal site DeltaGO**	4.028 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Ni-HAB metal site DeltaGOH**	1.866 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Ni-HAB metal site DeltaGOOH**	4.829 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2

DFT, spin-polarised GGA/BEEF-vdW in Quantum Espresso via ASE

Density functional theory

Ni-HITP DFT comparison model · Model

Same DFT setup as M-HAB comparison models; adsorption free energies and limiting potentials computed for Ni-HITP.

Temperature: 298.15
Atmosphere: computational
Geometry: periodic 2D-MOF slab/cell
Context: model system
Measurement source: S9 · Tabulated DFT Data · Supplementary Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-HITP bridge/linker site ORR limiting potential	0.329 V	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Ni-HITP bridge/linker site DeltaGO**	4.154 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Ni-HITP bridge/linker site DeltaGOH**	1.768 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Ni-HITP bridge/linker site DeltaGOOH**	4.591 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
Ni-HITP metal site ORR limiting potential	0.117 V	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Ni-HITP metal site DeltaGO**	3.860 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Ni-HITP metal site DeltaGOH**	1.814 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2
*Ni-HITP metal site DeltaGOOH**	4.803 eV	—	—	SI Table Exact Reported	S9 · Tabulated DFT Data · Supplementary Table S2