cMOF Evidence Base
Computational Modelling — Creating Dual Active Sites in Conductive Metal-Organic Frameworks for Efficient Water Splitting

Measurement evidence

Computational Modelling

Creating Dual Active Sites in Conductive Metal-Organic Frameworks for Efficient Water Splitting · He Y., Yan F., Zhang X. et al. · Advanced Energy Materials · 2023 · 2204177

2 measurement groups · 12 results

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

Density functional theory (DFT); band structure and density of states

Density functional theory

RuCo-CAT(001) DFT model, Ru active site · Model

CASTEP in Materials Studio; GGA-PBE; plane-wave cutoff 400 eV; SCF tolerance 1e-5 eV; 2 x 2 x 1 k-point mesh; ultrasoft pseudopotential.

Atmosphere
not_applicable
Geometry
three-stacked-layer computational model
Context
model_system
Measurement source
S7-S8 · Theoretical calculation
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated band gap of Co-CAT and RuCo-CATzero-band gaps——Text
Qualitative		article p.8 · Results and Discussion · Figures S41-S42 referenced
Ru atom formation energy in A layerMarked as a best value within this paper-0.08 eV——Text
Exact Reported		article p.8 · Results and Discussion · Figure S38 referenced
Ru atom formation energy in B layer-0.03 eV——Text
Exact Reported		article p.8 · Results and Discussion · Figure S38 referenced

DFT adsorption and reaction free-energy calculations

Density functional theory

RuCo-CAT(001) DFT model, Ru active site · Model

DFT adsorption/free-energy calculations using CASTEP/GGA-PBE; OER via computational hydrogen electrode model; elementary alkaline OER steps specified in SI.

Atmosphere
not_applicable
Geometry
Co and Ru active sites in DFT models
Context
model_system
Measurement source
S7-S8 · Theoretical calculation
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
H2O adsorption energy on Co site in Co-CAT-0.49 eV——Text
Exact Reported		article p.8 · Results and Discussion · Figure 5b
H2O adsorption energy on Co site in RuCo-CAT-0.78 eV——Text
Exact Reported		article p.8 · Results and Discussion · Figure 5b
H2O adsorption energy on Ru site in RuCo-CATMarked as a best value within this paper-1.06 eV——Text
Exact Reported		article p.8 · Results and Discussion · Figure 5b
DeltaG_H* on Co site in Co-CAT0.52 eV——Text
Exact Reported		article p.8 · Results and Discussion · Figure 5d
DeltaG_H* on Co site in RuCo-CAT-0.54 eV——Text
Exact Reported		article p.8 · Results and Discussion · Figure 5d
DeltaG_H* on Ru site in RuCo-CATMarked as a best value within this paper-0.18 eV——Text
Exact Reported		article p.8 · Results and Discussion · Figure 5d
OER rate-determining DeltaG3 on Co site in Co-CAT2.86 eV——Text
Exact Reported		article p.9 · Results and Discussion · Figure 5e
OER rate-determining DeltaG3 on Co site in RuCo-CATMarked as a best value within this paper2.15 eV——Text
Exact Reported		article p.9 · Results and Discussion · Figure 5e
OER rate-determining DeltaG3 on Ru site in RuCo-CAT2.28 eV——Text
Exact Reported		article p.9 · Results and Discussion · Figure 5e