cMOF Evidence Base
Computational Modelling — Partial selenium surface modulation of metal organic framework assisted cobalt sulfide hollow spheres for high performance bifunctional oxygen electrocatalysis and rechargeable zinc-air batteries

Measurement evidence

Computational Modelling

Partial selenium surface modulation of metal organic framework assisted cobalt sulfide hollow spheres for high performance bifunctional oxygen electrocatalysis and rechargeable zinc-air batteries · Muthurasu A., Sampath P., Ko T.H. et al. · Applied Catalysis B: Environmental · 2023 · 122523

1 measurement group · 40 results

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

DFT calculations with VASP, PBE, DFT-D3 and PAW

Density functional theory

DFT Se-doped CoS2 model · Model

Vacuum layer 15 Angstrom in z direction; plane-wave cutoff 400 eV; forces relaxed below 0.02 eV/Angstrom; Gamma-centred k meshes 4 x 4 x 1 and 8 x 8 x 1 for energy/DOS.

Atmosphere
computational vacuum slab
Geometry
CoS2 and Se-doped CoS2 model surfaces, including (200) lattice face and Co/S/Se sites
Context
computational comparison between pure CoS2 and Se-doped CoS2
Measurement source
1-3 and 15-16 (render p001-p003 and p015-p016) · 1.3 Density functional theory (DFT) methods · Tables S2-S3 and Table 4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Number of atoms in CoS2 (200) model28 atoms——SI Table
Exact Reported		15 (render p015) · Supporting Information DFT tables · Table S3
Number of atoms in Se-CoS2 (200) model32 atoms——SI Table
Exact Reported		15 (render p015) · Supporting Information DFT tables · Table S3
DFT DeltaGn* at Co site for pure CoS2+0.85 eV——Text
Exact Reported		9-10 (render p009-p010) · 3.4 · Fig. 7F
DFT DeltaGn* at Co site for Se-doped CoS2Marked as a best value within this paper+0.44 eV——Text
Exact Reported		9-10 (render p009-p010) · 3.4 · Fig. 7F
DFT formation energy for CoS2 (200) model-4.946 eV——SI Table
Exact Reported		15 (render p015) · Supporting Information DFT tables · Table S3
DFT formation energy for Se-CoS2 (200) model-4.851 eV——SI Table
Exact Reported		15 (render p015) · Supporting Information DFT tables · Table S3
DFT theoretical OER overpotential for pure CoS20.88 V——SI Table
Exact Reported		15 (render p015) · Supporting Information DFT tables · Table S2
DFT theoretical OER overpotential for Se-doped CoS2Marked as a best value within this paper0.54 V——SI Table
Exact Reported		15 (render p015) · Supporting Information DFT tables · Table S2
DFT Gibbs free energy change DeltaG1 for CoS2 Co site2.08 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG2 for CoS2 Co site1.99 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG3 for CoS2 Co site0.78 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG4 for CoS2 Co site0.07 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT OER overpotential for CoS2 Co site0.85 V——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT ORR overpotential for CoS2 Co site1.16 V——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG1 for CoS2 S site1.19 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG2 for CoS2 S site1.66 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG3 for CoS2 S site1.93 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG4 for CoS2 S site0.14 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT OER overpotential for CoS2 S site0.70 V——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT ORR overpotential for CoS2 S site1.09 V——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG1 for Se-CoS2 Co site1.48 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG2 for Se-CoS2 Co site0.68 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG3 for Se-CoS2 Co site1.10 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG4 for Se-CoS2 Co site1.67 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT OER overpotential for Se-CoS2 Co site0.44 V——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT ORR overpotential for Se-CoS2 Co site0.55 V——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG1 for Se-CoS2 S site0.86 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG2 for Se-CoS2 S site1.75 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG3 for Se-CoS2 S site0.76 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG4 for Se-CoS2 S site1.55 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT OER overpotential for Se-CoS2 S site0.52 V——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT ORR overpotential for Se-CoS2 S siteMarked as a best value within this paper0.47 V——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG1 for Se-CoS2 Se site1.20 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG2 for Se-CoS2 Se site1.59 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG3 for Se-CoS2 Se site0.72 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT Gibbs free energy change DeltaG4 for Se-CoS2 Se site1.41 eV——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT OER overpotential for Se-CoS2 Se siteMarked as a best value within this paper0.36 V——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT ORR overpotential for Se-CoS2 Se site0.51 V——SI Table
Exact Reported		15-16 (render p015-p016) · Supporting Information DFT tables · Table 4
DFT R2 reaction free energy for CoS2 (200)2.05 eV——SI Table
Exact Reported		15 (render p015) · Supporting Information DFT tables · Table S2
DFT R2 reaction free energy for Se-doped CoS2 (200)Marked as a best value within this paper1.72 eV——SI Table
Exact Reported		15 (render p015) · Supporting Information DFT tables · Table S2