Computational Modelling — Toward High-Performance Metal–Organic-Framework-Based Quasi-Solid-State Electrolytes: Tunable Structures and Electrochemical Properties

8 measurement groups · 15 results

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

AIMD with CP2K plus pre-equilibrated GROMACS MD

Molecular dynamics

Li@HKUST-1 particles · Powder

3LiTFSI + 12DME in MOF pore; classical MD 2 ns at 300 K, CP2K geometry optimisation, 5 ps AIMD equilibration, 50 ps production at 300 K.

Temperature: 300
Geometry: periodic MOF supercell
Context: model of Li@MOF
Measurement source: SI p.S-11 · AIMD simulations · Table S9; Figures S43-S45

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
AIMD ion-transport mechanism	TFSI- anions are partially immobilized by HKUST-1 host	—	—	Qualitative Qualitative	article p.10 · Li-Ion Transport in MOFs · Figure 7
M2+-O(TFSI/DME) RDF interaction distance	about 2.1 A	—	—	Text Approximate	article p.11 · Li-Ion Transport in MOFs · Figure 7d-f

AIMD with CP2K plus pre-equilibrated GROMACS MD

Molecular dynamics

Li@Mg-MOF-74 particles · Powder

3LiTFSI + 12DME in MOF pore; classical MD 2 ns at 300 K, CP2K geometry optimisation, 5 ps AIMD equilibration, 50 ps production at 300 K.

Temperature: 300
Geometry: periodic MOF supercell
Context: model of Li@MOF
Measurement source: SI p.S-11 · AIMD simulations · Table S9; Figures S43-S45

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
AIMD ion-transport mechanismMarked as a best value within this paper	immobilization of TFSI- anion by open Mg2+ sites	—	—	Qualitative Qualitative	SI p.S-89 · AIMD simulations of Li@Mg-MOF-74 · Figure S71
M2+-O(TFSI/DME) RDF interaction distance	about 2.1 A	—	—	Caption Approximate	SI p.S-90 · Figure S72 caption · Figure S72

AIMD with CP2K plus pre-equilibrated GROMACS MD

Molecular dynamics

Li@MOF-5 particles · Powder

3LiTFSI + 12DME in MOF pore; classical MD 2 ns at 300 K, CP2K geometry optimisation, 5 ps AIMD equilibration, 50 ps production at 300 K.

Temperature: 300
Geometry: periodic MOF supercell
Context: model of Li@MOF
Measurement source: SI p.S-11 · AIMD simulations · Table S9; Figures S43-S45

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
AIMD ion-transport mechanism	TFSI- anions are still mobile in MOF-5	—	—	Qualitative Qualitative	article p.10 · Li-Ion Transport in MOFs · Figure 7

AIMD with CP2K plus pre-equilibrated GROMACS MD

Molecular dynamics

Li@Zn-MOF-74 particles · Powder

3LiTFSI + 12DME in MOF pore; classical MD 2 ns at 300 K, CP2K geometry optimisation, 5 ps AIMD equilibration, 50 ps production at 300 K.

Temperature: 300
Geometry: periodic MOF supercell
Context: model of Li@MOF
Measurement source: SI p.S-11 · AIMD simulations · Table S9; Figures S43-S45

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
AIMD ion-transport mechanismMarked as a best value within this paper	TFSI- anions are effectively immobilized by Zn-MOF-74 host	—	—	Qualitative Qualitative	article p.10 · Li-Ion Transport in MOFs · Figure 7
M2+-O(TFSI/DME) RDF interaction distance	about 2.1 A	—	—	Text Approximate	article p.11 · Li-Ion Transport in MOFs · Figure 7d-f

Cluster-model DFT binding energy

Density functional theory

Li@HKUST-1 particles · Powder

Gaussian 16 cluster models; B3LYP/6-31+G(d,p) geometries, B3LYP/6-311++G(2d,p) energies with GD3BJ; MOF host frozen.

Geometry: cluster model
Context: model of guest-loaded MOF
Measurement source: SI pp.S-10-S-11 · Cluster-model DFT calculations · Figures S35-S41; S68

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
binding energy toward DME	-0.88 eV	—	—	Text Exact Reported	article p.9 · Host-Guest Interaction · Figure 6d
binding energy toward TFSI-	-1.16 eV	—	—	Text Exact Reported	article p.9 · Host-Guest Interaction · Figure 6d

Cluster-model DFT binding energy

Density functional theory

Li@Mg-MOF-74 particles · Powder

Gaussian 16 cluster models; B3LYP/6-31+G(d,p) geometries, B3LYP/6-311++G(2d,p) energies with GD3BJ; MOF host frozen.

Geometry: cluster model
Context: model of guest-loaded MOF
Measurement source: SI pp.S-10-S-11 · Cluster-model DFT calculations · Figures S35-S41; S68

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
binding energy toward DME	-1.08 eV	—	—	Figure Axis Rounded Reported	SI p.S-86 · Binding energy of Mg-MOF-74 · Figure S68
binding energy toward TFSI-Marked as a best value within this paper	-1.67 eV	—	—	Figure Axis Rounded Reported	SI p.S-86 · Binding energy of Mg-MOF-74 · Figure S68

Cluster-model DFT binding energy

Density functional theory

Li@MOF-5 particles · Powder

Gaussian 16 cluster models; B3LYP/6-31+G(d,p) geometries, B3LYP/6-311++G(2d,p) energies with GD3BJ; MOF host frozen.

Geometry: cluster model
Context: model of guest-loaded MOF
Measurement source: SI pp.S-10-S-11 · Cluster-model DFT calculations · Figures S35-S41; S68

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
binding energy toward DME	-0.53 eV	—	—	Text Exact Reported	article p.9 · Host-Guest Interaction · Figure 6d
binding energy toward TFSI-	-0.83 eV	—	—	Text Exact Reported	article p.9 · Host-Guest Interaction · Figure 6d

Cluster-model DFT binding energy

Density functional theory

Li@Zn-MOF-74 particles · Powder

Gaussian 16 cluster models; B3LYP/6-31+G(d,p) geometries, B3LYP/6-311++G(2d,p) energies with GD3BJ; MOF host frozen.

Geometry: cluster model
Context: model of guest-loaded MOF
Measurement source: SI pp.S-10-S-11 · Cluster-model DFT calculations · Figures S35-S41; S68

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
binding energy toward DME	-0.91 eV	—	—	Text Exact Reported	article p.9 · Host-Guest Interaction · Figure 6d
binding energy toward TFSI-	-1.31 eV	—	—	Text Exact Reported	article p.9 · Host-Guest Interaction · Figure 6d