Computational Modelling — A novel 2D conductive MOF nanobelts for highly efficient electrosynthesis of hydrogen peroxide

Measurement evidence

Computational Modelling

A novel 2D conductive MOF nanobelts for highly efficient electrosynthesis of hydrogen peroxide · Feng Q., Wang W., Yang X. et al. · Nano Research · 2025 · 94907439

2 measurement groups · 3 results

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

DFT+U using VASP, PAW, spin-polarised PBE, DFT-D3

Density functional theory

Ni(OH)2 DFT model · Model

Computational comparison model under the same DFT settings as Ni-PTC-60.

Geometry: simplified Ni(OH)2 crystal model
Context: Ni(OH)2 model
Measurement source: 6 · 3.2 Electrocatalytic 2e ORR performance · Figure S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni(OH)2 Ni d-band centre	-2.45 eV	—	—	Text Exact Reported	6 · 3.2 Electrocatalytic 2e ORR performance · Figure S11c

DFT+U using VASP, PAW, spin-polarised PBE, DFT-D3

Density functional theory

Ni-PTC-60 DFT model · Model

Plane-wave cutoff 450 eV; U-J value 6.45 eV for Ni; quasi-Newton optimisation; initial Ni magnetic moments +2 muB.

Geometry: primitive cell model
Context: Ni-PTC-60 model
Measurement source: 3 · 2.4 DFT calculations · Figure S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-PTC-60 Ni d-band centreMarked as a best value within this paper	-1.98 eV	—	—	Text Exact Reported	6 · 3.2 Electrocatalytic 2e ORR performance · Figure S11c
Rate-determining step for modelled 2e ORR	oxygen activation for both Ni-PTC-60 and Ni(OH)2	—	—	Text Qualitative	6 · 3.2 Electrocatalytic 2e ORR performance · Figure S11d