Computational Modelling — Electronically Conductive Metal−Organic Framework With Photoelectric and Photothermal Effect as a Stable Cathode for High-Temperature Photo-Assisted Zn/Sn-Air Battery

Measurement evidence

Computational Modelling

Electronically Conductive Metal−Organic Framework With Photoelectric and Photothermal Effect as a Stable Cathode for High-Temperature Photo-Assisted Zn/Sn-Air Battery · Chen J., Yang C., Dong Y. et al. · Carbon Energy · 2026 · e70103

1 measurement group · 1 results

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

DFT using Synopsys Quantum ATK, PBE-GGA, Hubbard U = 7 eV, DFT-D3

Density functional theory

Ni2DDA computational slab/model · Model

2 x 2 x 1 k-point sampling, cutoff 75 Hartree, convergence 1e-5 eV and 0.02 eV A-1; OER intermediate free energies.

Geometry: Ni2DDA model surface
Context: computational model of pristine Ni2DDA
Measurement source: p003-p007 · DFT Calculations; Results and Discussion · Figure 5I; Figure S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
OER rate-determining free-energy step	OOH -> + O2, delta G = 0.66 eV	—	—	Text Exact Reported	p007 · Results and Discussion · Figure 5I