Computational Modelling — Computational exploration of newly synthesized zirconium metal-organic frameworks UiO-66, -67, -68 and analogues

10 measurement groups · 59 results

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

VASP PBE-GGA PAW geometry optimisation; Birch-Murnaghan equation of state; DFT electronic gap with scissor correction

Density functional theory

Hf-UiO-66 hydroxylated perfect-crystal model · Model

Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.

Temperature: 0
Atmosphere: not applicable
Context: model_system
Measurement source: 7112-7117 · II and III.B-D · Tables 1-3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pressure derivative B0 prime	4.94	—	—	Table Exact Reported	7115 · III.B · Table 1
Bulk modulus B0	37.55 GPa	—	—	Table Exact Reported	7115 · III.B · Table 1
Calculated formation enthalpy per formula unitMarked as a best value within this paper	-89.4 kJ mol-1	—	—	Table Exact Reported	7116 · III.C.i · Table 2
Predicted scissor-corrected HOCO-LUCO gap	3.74 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
DFT uncorrected HOCO-LUCO gap	2.70 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
Optimised lattice constant a	20.83 A	—	—	Table Exact Reported	7115 · III.B · Table 1

VASP PBE-GGA PAW geometry optimisation; Birch-Murnaghan equation of state; DFT electronic gap with scissor correction

Density functional theory

Hf-UiO-67 hydroxylated perfect-crystal model · Model

Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.

Temperature: 0
Atmosphere: not applicable
Context: model_system
Measurement source: 7112-7117 · II and III.B-D · Tables 1-3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pressure derivative B0 prime	5.08	—	—	Table Exact Reported	7115 · III.B · Table 1
Bulk modulus B0	22.61 GPa	—	—	Table Exact Reported	7115 · III.B · Table 1
Calculated formation enthalpy per formula unit	-58.9 kJ mol-1	—	—	Table Exact Reported	7116 · III.C.i · Table 2
Predicted scissor-corrected HOCO-LUCO gap	3.57 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
DFT uncorrected HOCO-LUCO gap	2.69 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
Optimised lattice constant a	27.02 A	—	—	Table Exact Reported	7115 · III.B · Table 1

VASP PBE-GGA PAW geometry optimisation; Birch-Murnaghan equation of state; DFT electronic gap with scissor correction

Density functional theory

Hf-UiO-68 hydroxylated perfect-crystal model · Model

Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.

Temperature: 0
Atmosphere: not applicable
Context: model_system
Measurement source: 7112-7117 · II and III.B-D · Tables 1-3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pressure derivative B0 primeMarked as a best value within this paper	5.77	—	—	Table Exact Reported	7115 · III.B · Table 1
Bulk modulus B0	15.10 GPa	—	—	Table Exact Reported	7115 · III.B · Table 1
Calculated formation enthalpy per formula unit	-43.7 kJ mol-1	—	—	Table Exact Reported	7116 · III.C.i · Table 2
Predicted scissor-corrected HOCO-LUCO gap	3.19 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
DFT uncorrected HOCO-LUCO gap	2.31 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
Optimised lattice constant a	33.17 A	—	—	Table Exact Reported	7115 · III.B · Table 1

VASP PBE-GGA PAW geometry optimisation; Birch-Murnaghan equation of state; DFT electronic gap with scissor correction

Density functional theory

Ti-UiO-66 hydroxylated perfect-crystal model · Model

Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.

Temperature: 0
Atmosphere: not applicable
Context: model_system
Measurement source: 7112-7117 · II and III.B-D · Tables 1-3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pressure derivative B0 prime	5.11	—	—	Table Exact Reported	7115 · III.B · Table 1
Bulk modulus B0Marked as a best value within this paper	38.28 GPa	—	—	Table Exact Reported	7115 · III.B · Table 1
Calculated formation enthalpy per formula unit	-76.9 kJ mol-1	—	—	Table Exact Reported	7116 · III.C.i · Table 2
Predicted scissor-corrected HOCO-LUCO gap	3.64 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
DFT uncorrected HOCO-LUCO gap	2.63 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
Optimised lattice constant a	20.38 A	—	—	Table Exact Reported	7115 · III.B · Table 1

VASP PBE-GGA PAW geometry optimisation; Birch-Murnaghan equation of state; DFT electronic gap with scissor correction

Density functional theory

Ti-UiO-67 hydroxylated perfect-crystal model · Model

Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.

Temperature: 0
Atmosphere: not applicable
Context: model_system
Measurement source: 7112-7117 · II and III.B-D · Tables 1-3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pressure derivative B0 prime	4.22	—	—	Table Exact Reported	7115 · III.B · Table 1
Bulk modulus B0	22.79 GPa	—	—	Table Exact Reported	7115 · III.B · Table 1
Calculated formation enthalpy per formula unit	-50.7 kJ mol-1	—	—	Table Exact Reported	7116 · III.C.i · Table 2
Predicted scissor-corrected HOCO-LUCO gap	3.23 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
DFT uncorrected HOCO-LUCO gap	2.44 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
Optimised lattice constant a	26.57 A	—	—	Table Exact Reported	7115 · III.B · Table 1

VASP PBE-GGA PAW geometry optimisation; Birch-Murnaghan equation of state; DFT electronic gap with scissor correction

Density functional theory

Ti-UiO-68 hydroxylated perfect-crystal model · Model

Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.

Temperature: 0
Atmosphere: not applicable
Context: model_system
Measurement source: 7112-7117 · II and III.B-D · Tables 1-3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pressure derivative B0 prime	5.05	—	—	Table Exact Reported	7115 · III.B · Table 1
Bulk modulus B0	15.25 GPa	—	—	Table Exact Reported	7115 · III.B · Table 1
Calculated formation enthalpy per formula unit	-37.6 kJ mol-1	—	—	Table Exact Reported	7116 · III.C.i · Table 2
Predicted scissor-corrected HOCO-LUCO gap	2.92 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
DFT uncorrected HOCO-LUCO gap	2.11 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
Optimised lattice constant a	32.73 A	—	—	Table Exact Reported	7115 · III.B · Table 1

PDOS, charge density, charge transfer, ELF, Hirshfeld charge and BOP analysis

Zr-UiO-66 hydroxylated perfect-crystal model · Model

Representative bonding analysis for Zr-UiO-66 extended qualitatively to the M-UiO series.

Atmosphere: not applicable
Context: model_system
Measurement source: 29-32 · Supporting Information · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Hf-O bond overlap population range	0.22-0.45 for Hf	—	—	Text Range	30-32 · Supporting Information · Table S3
Ti-O bond overlap population range	0.17-0.32 for Ti	—	—	Text Range	29 · Supporting Information · Table S3
Zr-O bond overlap population range	0.17-0.33 for Zr	—	—	Text Range	29 · Supporting Information · Table S3

VASP PBE-GGA PAW geometry optimisation; Birch-Murnaghan equation of state; DFT electronic gap with scissor correction

Density functional theory

Zr-UiO-66 hydroxylated perfect-crystal model · Model

Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.

Temperature: 0
Atmosphere: not applicable
Context: model_system
Measurement source: 7112-7117 · II and III.B-D · Tables 1-3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pressure derivative B0 prime	4.33	—	—	Table Exact Reported	7115 · III.B · Table 1
Bulk modulus B0	36.62 GPa	—	—	Table Exact Reported	7115 · III.B · Table 1
Calculated formation enthalpy per formula unit	-86.9 kJ mol-1	—	—	Table Exact Reported	7116 · III.C.i · Table 2
Experimental HOCO-LUCO gap used for comparison	4.07 eV (ref. 9)	—	—	Table Exact Reported	7119 · III.D · Table 3
Predicted scissor-corrected HOCO-LUCO gapMarked as a best value within this paper	4.07 eV	—	—	Table Exact Reported	7117-7119 · III.D · Table 3
DFT uncorrected HOCO-LUCO gap	2.94 eV	—	—	Table Exact Reported	7117-7119 · III.D · Table 3
Optimised lattice constant a	20.96 A	—	—	Table Exact Reported	7115 · III.B · Table 1

VASP PBE-GGA PAW geometry optimisation; Birch-Murnaghan equation of state; DFT electronic gap with scissor correction

Density functional theory

Zr-UiO-67 hydroxylated perfect-crystal model · Model

Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.

Temperature: 0
Atmosphere: not applicable
Context: model_system
Measurement source: 7117-7119 · III.D · Table 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pressure derivative B0 prime	4.70	—	—	Table Exact Reported	7115 · III.B · Table 1
Bulk modulus B0	22.10 GPa	—	—	Table Exact Reported	7115 · III.B · Table 1
Calculated formation enthalpy per formula unit	-57.2 kJ mol-1	—	—	Table Exact Reported	7116 · III.C.i · Table 2
Experimental HOCO-LUCO gap used for comparison	3.68 eV (ref. 22)	—	—	Table Exact Reported	7119 · III.D · Table 3
Predicted scissor-corrected HOCO-LUCO gap	3.68 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
DFT uncorrected HOCO-LUCO gap	2.78 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
Optimised lattice constant a	27.14 A	—	—	Table Exact Reported	7115 · III.B · Table 1

VASP PBE-GGA PAW geometry optimisation; Birch-Murnaghan equation of state; DFT electronic gap with scissor correction

Density functional theory

Zr-UiO-68 hydroxylated perfect-crystal model · Model

Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.

Temperature: 0
Atmosphere: not applicable
Context: model_system
Measurement source: 7112-7117 · II and III.B-D · Tables 1-3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pressure derivative B0 prime	4.58	—	—	Table Exact Reported	7115 · III.B · Table 1
Bulk modulus B0	14.80 GPa	—	—	Table Exact Reported	7115 · III.B · Table 1
Calculated formation enthalpy per formula unit	-42.5 kJ mol-1	—	—	Table Exact Reported	7116 · III.C.i · Table 2
Predicted scissor-corrected HOCO-LUCO gap	3.23 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
DFT uncorrected HOCO-LUCO gap	2.34 eV	—	—	Table Exact Reported	7119 · III.D · Table 3
Optimised lattice constant aMarked as a best value within this paper	33.31 A	—	—	Table Exact Reported	7115 · III.B · Table 1