Computational Modelling — Hollow Cobalt-Based Bimetallic Sulfide Polyhedra for Efficient All-pH-Value Electrochemical and Photocatalytic Hydrogen Evolution

Measurement evidence

Computational Modelling

Hollow Cobalt-Based Bimetallic Sulfide Polyhedra for Efficient All-pH-Value Electrochemical and Photocatalytic Hydrogen Evolution · Huang Z.-F., Song J., Li K. et al. · Journal of the American Chemical Society · 2016 · 1359-1365

1 measurement group · 8 results

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

DFT+U in VASP; PAW/PBE; spin polarised

Density functional theory

Zn-doped Co3S4 DFT model · Model

U values 5.9, 7.5, 6.4, and 4.0 eV for Co, Zn, Ni, and Cu 3d orbitals; 550 eV cutoff; Monkhorst-Pack grids; force convergence 0.02 eV A-1 and energy convergence 1e-5 eV.

Geometry: Co3S4 bulk/slab and M-doped Co3S4(001) models
Context: model systems for electronic structure and HER adsorption
Measurement source: 1360 · 2.6. Density Functional Theory Calculations · Figure 6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
pristine Co3S4 calculated band gap	0.82 eV	—	—	Text Exact Reported	1363 · 3.4 · Figure 6a
Cu-doped Co3S4 calculated band gap	Eg = 0.45 eV	—	—	Figure Axis Rounded Reported	1363 · 3.4 · Figure 6a
Ni-doped Co3S4 calculated band gapMarked as a best value within this paper	Eg = 0.43 eV	—	—	Figure Axis Rounded Reported	1363 · 3.4 · Figure 6a
Zn-doped Co3S4 calculated band gap	0.68 eV	—	—	Text Exact Reported	1363 · 3.4 · Figure 6a
pristine Co3S4 absolute hydrogen adsorption free energy	\|DeltaGH*\| = 0.53 eV	—	—	Text Exact Reported	1363 · 3.4 · Figure 6c
Cu-doped Co3S4 absolute hydrogen adsorption free energy	\|DeltaGH*\| = 0.57 eV	—	—	Text Exact Reported	1363 · 3.4 · Figure 6c
Ni-doped Co3S4 absolute hydrogen adsorption free energy	\|DeltaGH*\| = 0.39 eV	—	—	Text Exact Reported	1363 · 3.4 · Figure 6c
Zn-doped Co3S4 absolute hydrogen adsorption free energyMarked as a best value within this paper	\|DeltaGH*\| = 0.32 eV	—	—	Text Exact Reported	1363 · 3.4 · Figure 6c