Computational Modelling — Conductive metal–organic framework with redox metal center as cathode for high rate performance lithium ion battery

Measurement evidence

Computational Modelling

Conductive metal–organic framework with redox metal center as cathode for high rate performance lithium ion battery · Gu S., Bai Z., Majumder S. et al. · Journal of Power Sources · 2019 · 22-29

1 measurement group · 18 results

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

First-principles DFT using VASP, PAW, PBE, GGA+U

Density functional theory

Lithiated Cu3(HHTP)2 DFT model · Model

Plane-wave cutoff 650 eV; k-mesh 2 x 2 x 6; relaxation thresholds 1e-5 eV total energy and 0.02 eV Angstrom-1 force.

Geometry: periodic framework model
Context: pristine and lithiated model systems
Measurement source: 3 · 2.5. Theoretical calculations · Fig. 8; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT plane-wave energy cutoff	650 eV	—	—	Text Exact Reported	3 · 2.5. Theoretical calculations
DFT lithium binding geometry	each lithium atom adheres to one copper atom between layers	—	—	Text Qualitative	7 · 3.6. Lithium ion insertion-desertion revealed from DFT · Fig. 8; Table S2
calculated average redox potentialMarked as a best value within this paper	2.55 V	—	—	Text Exact Reported	7 · 3.6. Lithium ion insertion-desertion revealed from DFT · Fig. 8
Lithiated Cu3(HHTP)2 a crystallographic parameter	21.98 Angstrom	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Lithiated Cu3(HHTP)2 alpha crystallographic parameter	85.53 deg	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Lithiated Cu3(HHTP)2 b crystallographic parameter	21.69 Angstrom	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Lithiated Cu3(HHTP)2 beta crystallographic parameter	77.64 deg	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Lithiated Cu3(HHTP)2 c crystallographic parameter	7.12 Angstrom	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Lithiated Cu3(HHTP)2 gamma crystallographic parameter	59.3 deg	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Lithiated Cu3(HHTP)2 volume crystallographic parameterMarked as a best value within this paper	2850.21 Angstrom^3	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Pristine Cu3(HHTP)2 a crystallographic parameter	21.75 Angstrom	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Pristine Cu3(HHTP)2 alpha crystallographic parameter	91.59 deg	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Pristine Cu3(HHTP)2 b crystallographic parameter	21.74 Angstrom	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Pristine Cu3(HHTP)2 beta crystallographic parameter	90.01 deg	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Pristine Cu3(HHTP)2 c crystallographic parameter	7.17 Angstrom	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Pristine Cu3(HHTP)2 gamma crystallographic parameter	60 deg	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
Pristine Cu3(HHTP)2 volume crystallographic parameterMarked as a best value within this paper	2936.79 Angstrom^3	—	—	SI Table Exact Reported	8 · Supplementary figures and tables · Table S2
theoretical specific capacityMarked as a best value within this paper	95.61 mA h g-1	—	—	Calculated From Reported Exact Reported	3 · 2.5. Theoretical calculations · Equation 1