cMOF Evidence Base
Computational Modelling — Enhancement of the performance of Ge–air batteries under high temperatures using conductive MOF-modified Ge anodes

Measurement evidence

Computational Modelling

Enhancement of the performance of Ge–air batteries under high temperatures using conductive MOF-modified Ge anodes · Zhang Y., Han Y., Deng F. et al. · Carbon Energy · 2024 · e580

2 measurement groups · 2 results

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

DFT using Atomitix Toolkit (ATK), GGA-PBE

Density functional theory

DFT model of H2O adsorbed on Ge substrate · Model

H2O adsorption energy on Ge substrate model; k-point mesh 2 x 2 x 2 for Ge and force tolerance 0.02 eV/Angstrom.

Geometry
Ge substrate model with 448 Ge atoms and 14 layers
Context
model system
Measurement source
p005,p008-p009 · 2.5 and 3 · Figure S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
H2O adsorption energy on Ge-7.133 eV——Text
Exact Reported		p008-p009 · 3 · Figure S2C

DFT using Atomitix Toolkit (ATK), GGA-PBE

Density functional theory

DFT model of H2O adsorbed on Ni3(HITP)2 · Model

H2O adsorption energy on Ni3(HITP)2 film model; k-point mesh 2 x 1 x 1 for Ni3(HITP)2 and force tolerance 0.02 eV/Angstrom.

Geometry
Ni3(HITP)2 model with 204 atoms
Context
model system
Measurement source
p005,p008-p009 · 2.5 and 3 · Figure S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
H2O adsorption energy on Ni3(HITP)2Marked as a best value within this paper-0.433 eV——Text
Exact Reported		p009 · 3 · Figure S2C