cMOF Evidence Base
Computational Modelling — sp-Carbon Incorporated Conductive Metal-Organic Framework as Photocathode for Photoelectrochemical Hydrogen Generation

Measurement evidence

Computational Modelling

sp-Carbon Incorporated Conductive Metal-Organic Framework as Photocathode for Photoelectrochemical Hydrogen Generation · Lu Y., Zhong H., Li J. et al. · Angewandte Chemie - International Edition · 2022 · e202208163

2 measurement groups · 8 results

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

DFT HER Gibbs free-energy calculation using VASP, PAW, GGA-PBE and CHE model

Density functional theory

Cu3HHAE2 pore-wall computational model · Model

Plane-wave cutoff 400 eV; gamma-point mesh; energy/force convergence 1e-5 eV and 0.01 eV/A; vacuum space at least 15 A; spin polarisation included.

Atmosphere
computational vacuum slab/model
Geometry
pore-wall model from single-crystal structure
Context
Cu3HHAE2 model system
Measurement source
4 · Modeling and First-principles calculations · Figure 5b
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HER Gibbs free energy at Cu site 51.52 eV——Text
Exact Reported		5 · Theoretical calculation · Figure 5b
HER Gibbs free energy at O site 62.24 eV——Text
Exact Reported		5 · Theoretical calculation · Figure 5b
HER Gibbs free energy at site 1Marked as a best value within this paperDeltaGH* = 0.17 eV——Text
Exact Reported		5 · Theoretical calculation · Figure 5b
HER Gibbs free energy at site 2DeltaGH* = 0.33 eV——Text
Exact Reported		5 · Theoretical calculation · Figure 5b
HER Gibbs free energy at site 3DeltaGH* = 0.47 eV——Text
Exact Reported		5 · Theoretical calculation · Figure 5b
HER Gibbs free energy at site 4DeltaGH* = 0.72 eV——Text
Exact Reported		5 · Theoretical calculation · Figure 5b

DFT electronic-structure calculation using Gaussian 09, B3LYP/6-311g(d,p) and Grimme D3

Density functional theory

HHAE monomer · Powder

HOMO, LUMO and ESP calculated for optimised HHAE molecular structure.

Atmosphere
computational molecular model
Geometry
isolated ligand model
Context
HHAE monomer model/control
Measurement source
7 · Figure S1 caption · Figure S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HHAE calculated HOMO-5.00 eV——Figure Axis
Exact Reported		7 · Figure S1 · Figure S1
HHAE calculated LUMO-1.91 eV——Figure Axis
Exact Reported		7 · Figure S1 · Figure S1