Computational Modelling — Mixed proton-electron conductivity in a dynamic 3D metal-organic framework

Measurement evidence

Computational Modelling

Mixed proton-electron conductivity in a dynamic 3D metal-organic framework · Rambabu D., Goossens T., Bakuru V.R. et al. · Chem · 2025 · 102590

1 measurement group · 8 results

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

PBC DFT with CRYSTAL17; omegaB97X / POB_TZVP_rev2; Gaussian16 cluster spin tests

Density functional theory

Al-DOBDP PBC/DFT water-insertion model · Model

Geometry optimisations with relaxed atomic coordinates and cell parameters; PBC thresholds TOLINTEG 11 11 11 40 90; Brillouin sampling SHRINK 8 24; direct/indirect band gap comparison.

Geometry: periodic model
Context: model systems for pristine/dehydrated/partially hydrated Fe and Al MOFs
Measurement source: p019-p027 · DFT Section; DFT-based direct band gap analysis · Tables S5-S6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated Al-MOF indirect band gap	~9.2 eV indirect band gap	9.2 eV	~	Text Approximate	text after p027 · DFT-based direct band gap analysis
Dehydrated Al P-1 optimisation energy lowering	lower energy by approximately 42.7 kJ/mol	42.7 kJ/mol	approximately	Text Approximate	p020 · DFT Section · Figure S15
Eight-water Al model relative energy difference	17.8 kJ/mol	17.8 kJ/mol	—	Text Exact Reported	p026 · Figure S19 caption · Figure S19
Calculated Fe-MOF direct band gap	~7.0 eV direct band gap	7 eV	~	Text Approximate	text after p027 · DFT-based direct band gap analysis
Four-water Al model relative energy difference	5.9 kJ/mol	5.9 kJ/mol	—	Text Exact Reported	p025 · Figure S18 caption · Figure S18
Fe centre doublet energy penalty vs sextuplet	165 kJ/mol higher than sextuplet	165 kJ/mol	—	Text Exact Reported	p019 · Iron spin state and magnetic phase · Figure S13
Fe centre quadruplet energy penalty vs sextuplet	143 kJ/mol higher than sextuplet	143 kJ/mol	—	Text Exact Reported	p019 · Iron spin state and magnetic phase · Figure S13
Two-water Al model relative energy difference	39.5 kJ/mol	39.5 kJ/mol	—	Text Exact Reported	p024 · Figure S17 caption · Figure S17