Computational Modelling — Metal-Organic Framework Glass Catalysts from Melting Glass-Forming Cobalt-Based Zeolitic Imidazolate Framework for Boosting Photoelectrochemical Water Oxidation

Measurement evidence

Computational Modelling

Metal-Organic Framework Glass Catalysts from Melting Glass-Forming Cobalt-Based Zeolitic Imidazolate Framework for Boosting Photoelectrochemical Water Oxidation · Song Y., Ren Y., Cheng H. et al. · Angewandte Chemie - International Edition · 2023 · e202306420

1 measurement group · 4 results

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

DFT using VASP 6.3.0, PBE-GGA, DFT-D3(BJ)

Density functional theory

Co-agZIF-62/NiO/BiVO4 DFT model · Model

BiVO4(001) 3x3x1 slab; NiO(111) 3x5x1 slab; 30 A vacuum; 1x1x1 gamma k-mesh; 400 eV cutoff; OER Gibbs free-energy analysis

Temperature: 300
Atmosphere: vacuum model
Geometry: slab model
Context: BiVO4, NiO/BiVO4, Zn-agZIF-62/NiO/BiVO4 and Co-agZIF-62/NiO/BiVO4 models
Measurement source: 7 · Density functional theory calculations · Figure 7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pristine BiVO4 OER energy barrier	1.40 eV	—	—	Text Exact Reported	10 · Results and Discussion · Figure S29
Co-agZIF-62/NiO/BiVO4 OER energy barrierMarked as a best value within this paper	0.43 eV	—	—	Text Exact Reported	10 · Results and Discussion · Figure 7f
NiO/BiVO4 OER energy barrier	1.09 eV	—	—	Text Exact Reported	10 · Results and Discussion · Figure 7d
Zn-agZIF-62/NiO/BiVO4 OER energy barrier	1.24 eV	—	—	Text Exact Reported	10 · Results and Discussion · Figure 7e