Computational Modelling — Extension of charge separation distance over isolated dual-metal sites in metal-organic frameworks for efficient CO2 photoreduction

Measurement evidence

Computational Modelling

Extension of charge separation distance over isolated dual-metal sites in metal-organic frameworks for efficient CO2 photoreduction · Zhou A., Zhao C., Dou Y. et al. · Applied Catalysis B: Environmental · 2025 · 125297

1 measurement group · 11 results

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

DFT calculations in VASP 5.4.1 with GGA-PBE, PAW, DFT-D3 and Gibbs free-energy corrections

Density functional theory

CuCo-THQ periodic DFT model · Model

Plane-wave cutoff 550 eV; Monkhorst-Pack 3 x 3 x 1 mesh; force convergence below 0.02 eV/A; energy convergence 1.0e-5 eV/cell; standard-condition free energies at 298 K.

Temperature: 298
Atmosphere: computational standard conditions
Geometry: periodic two-layer Cu-THQ/CuM-THQ model
Context: model systems for pristine Cu-THQ and mixed-metal CuM-THQ
Measurement source: p003-p004 · 2.8 Theoretical calculations · Fig. 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-THQ Cu-site d-band centre	-6.65 eV	—	—	Text Exact Reported	p008 · 3.4 The investigation of the reaction mechanism · Fig. 5a
*Cu-THQ rate-determining CO2 to COOH free-energy barrier*	DeltaG = 1.49 eV	—	—	Text Exact Reported	p009 · 3.4 The investigation of the reaction mechanism · Fig. 5i and Fig. S53
CuCo-THQ charge accumulation around CO2 and Cu sites	0.46 eV	—	—	Text Exact Reported	p009 · 3.4 The investigation of the reaction mechanism · Fig. 5g
CuCo-THQ Cu-site d-band centreMarked as a best value within this paper	-6.19 eV	—	—	Text Exact Reported	p008 · 3.4 The investigation of the reaction mechanism · Fig. 5a
*CuCo-THQ rate-determining CO2 to COOH free-energy barrier*Marked as a best value within this paper	DeltaG = 0.12 eV	—	—	Text Exact Reported	p009 · 3.4 The investigation of the reaction mechanism · Fig. 5i
CuFe-THQ Cu-site d-band centre	-6.53 eV	—	—	Text Exact Reported	p008 · 3.4 The investigation of the reaction mechanism · Fig. 5a
*CuFe-THQ CO2 to COOH free-energy barrier*	DeltaG = 0.31 eV	—	figure read	Figure Axis Rounded Reported	p008 · 3.4 The investigation of the reaction mechanism · Fig. 5i
CuNi-THQ Cu-site d-band centre	-6.23 eV	—	—	Text Exact Reported	p008 · 3.4 The investigation of the reaction mechanism · Fig. 5a
*CuNi-THQ CO2 to COOH free-energy barrier*	DeltaG = 0.81 eV	—	figure read	Figure Axis Rounded Reported	p008 · 3.4 The investigation of the reaction mechanism · Fig. 5i
DFT plane-wave kinetic cut-off energy	550 eV	—	—	Text Exact Reported	p003 · 2.8 Theoretical calculations
Distance between isolated Cu sites in Cu-THQ	6.69 A	—	—	Text Exact Reported	p009 · 3.4 The investigation of the reaction mechanism