Computational Modelling — Co 3 O 4 @Cu-Based Conductive Metal–Organic Framework Core–Shell Nanowire Electrocatalysts Enable Efficient Low-Overall-Potential Water Splitting

Measurement evidence

Computational Modelling

Co 3 O 4 @Cu-Based Conductive Metal–Organic Framework Core–Shell Nanowire Electrocatalysts Enable Efficient Low-Overall-Potential Water Splitting · Hu L., Xiong T., Liu R. et al. · Chemistry - A European Journal · 2019 · 6575-6583

1 measurement group · 7 results

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

DFT/NBO free-energy calculations

Density functional theory

Co3O4@CuCAT DFT cluster model · Model

Spin-polarised periodic DFT in Gaussian 09W with B3LYP; convergence <1e-5 eV and force <0.02 eV A-1; potentials fixed at 0 V.

Atmosphere: 0 V computational potential
Geometry: cluster models
Context: model systems for target and controls
Measurement source: p008 / journal p.6582 · DFT calculations · Figure 4; Figure S24

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT hydrogen adsorption free energy Co3O4-H*	approximately -0.85 eV from Figure 4b	—	—	Visual Estimate Approximate	p005 / journal p.6579 · Discussion · Figure 4b
DFT hydrogen adsorption free energy Co3O4@CuCAT-H*Marked as a best value within this paper	approximately -0.45 eV; closest to 0 eV among compared samples	—	—	Visual Estimate Approximate	p005 / journal p.6579 · Discussion · Figure 4b
DFT hydrogen adsorption free energy CuCAT-H*	approximately -1.25 eV from Figure 4b	—	—	Visual Estimate Approximate	p005 / journal p.6579 · Discussion · Figure 4b
Calculated water adsorption energy Co3O4	approximately 0.66 eV from Figure 4c	—	—	Visual Estimate Approximate	p005 / journal p.6579 · Discussion · Figure 4c
Calculated water adsorption energy Co3O4@CuCATMarked as a best value within this paper	approximately 0.36 eV from Figure 4c	—	—	Visual Estimate Approximate	p005 / journal p.6579 · Discussion · Figure 4c
Calculated water adsorption energy CuCAT	approximately 0.95 eV from Figure 4c	—	—	Visual Estimate Approximate	p005 / journal p.6579 · Discussion · Figure 4c
OER intermediate free-energy orderingMarked as a best value within this paper	Co3O4@CuCAT has the lowest free energies for all intermediates and products in the six-step OER profile	—	—	Text Qualitative	p006 / journal p.6580 · Discussion · Figure 4d