Computational Modelling — One-Step Solvothermal Synthesis of Raspberry-like NiCo-MOF for High-Performance Flexible Supercapacitors for a Wide Operation Temperature Range

Measurement evidence

Computational Modelling

One-Step Solvothermal Synthesis of Raspberry-like NiCo-MOF for High-Performance Flexible Supercapacitors for a Wide Operation Temperature Range · Zhang W., Shahnavaz Z., Yan X. et al. · Inorganic Chemistry · 2022 · 15287-15301

1 measurement group · 3 results

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

First-principles DFT; PDOS and OH- adsorption energy

Density functional theory

NiCo-MOF-3 DFT model · Model

DFT comparison of Ni-MOF and NiCo-MOF-3 electronic states and OH- adsorption.

Geometry: periodic/model system
Context: computational model
Measurement source: 15294 / p008 · 3.1 Morphologies and Compositions · Figure 6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
OH- adsorption energy	-3.97 eV	—	—	Text Exact Reported	15295 / p009 · 3.1 Morphologies and Compositions · Figure 6e
OH- adsorption energyMarked as a best value within this paper	-5.3 eV	—	—	Text Exact Reported	15295 / p009 · 3.1 Morphologies and Compositions · Figure 6f
PDOS near Fermi levelMarked as a best value within this paper	NiCo-MOF-3 PDOS is closer to Fermi level than Ni-MOF	—	—	Text Qualitative	15294 / p008 · 3.1 Morphologies and Compositions · Figure 6a-d