Computational Modelling — Ultrathin two-dimensional π-d conjugated coordination polymer Co3(hexaaminobenzene)2 nanosheets for highly efficient oxygen evolution

Measurement evidence

Computational Modelling

Ultrathin two-dimensional π-d conjugated coordination polymer Co3(hexaaminobenzene)2 nanosheets for highly efficient oxygen evolution · Li C., Shi L., Zhang L. et al. · Journal of Materials Chemistry A · 2020 · 369-379

1 measurement group · 4 results

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

DFT+U using VASP, PAW, GGA-PBE

Density functional theory

Co-HAB@Co · Model

U = 0.4 and 0.72 for Co; plane-wave cutoff 500 eV; 4x4x1 Monkhorst-Pack k-point grid; convergence 1.0e-5 eV/atom and 0.02 eV/A; 15 A vacuum along c; OER free energies from total energies, ZPE, and entropy.

Temperature: 298.15 for thermodynamic free-energy equation
Atmosphere: vacuum slab model
Geometry: 2D Co3HAB2 slab model
Context: computational model
Measurement source: p002-p003 · Theoretical methods

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT active-site overpotential comparisonMarked as a best value within this paper	C-site overpotentials are lower than Co-site overpotentials	—	—	Text Qualitative	p008 / article p376 · DFT discussion · Fig. 8d
DFT plane-wave cutoff	500 eV	—	—	Text Exact Reported	p002 · Computational details and modeling
*Maximum free energy for Co-HAB@Co O to OOH* limiting step**	1.98 eV	—	—	Text Exact Reported	p008 / article p376 · DFT discussion · Fig. 8c
DFT vacuum spacing	15 A	—	—	Text Exact Reported	p002 · Computational details and modeling