Computational Modelling — Electronic Doping of Metal-Organic Frameworks for High-Performance Flexible Micro-Supercapacitors

Measurement evidence

Computational Modelling

Electronic Doping of Metal-Organic Frameworks for High-Performance Flexible Micro-Supercapacitors · He Y., Yang S., Fu Y. et al. · Small Structures · 2021 · 2000095

1 measurement group · 8 results

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

DFT geometry optimisation and orbital-energy calculation, Gaussian 16, UB3LYP/TZVP, broken-symmetry approach

Density functional theory

Cu3(BTC)2 and acceptor-loaded Cu3(BTC)2 DFT model set · Model

Gas-phase geometry optimisation for H2O@Cu3(BTC)2 and acceptor-loaded Cu3(BTC)2 model systems; HOMO/LUMO labels read from Figures 3e,f and SI Figures S12-S15.

Context: supporting transport mechanism
Measurement source: Theoretical calculation

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
BQ@Cu3(BTC)2 calculated HOMO	HOMO: -7.02 eV	—	—	Figure Axis Rounded Reported	S11 · DFT figure · Figure S14
BQ@Cu3(BTC)2 calculated LUMO	LUMO: -4.12 eV	—	—	Figure Axis Rounded Reported	S11 · DFT figure · Figure S14
H2O@Cu3(BTC)2 calculated HOMO	HOMO: -6.99 eV	—	—	Figure Axis Rounded Reported	S10 · DFT figure · Figure S12
H2O@Cu3(BTC)2 calculated LUMO	LUMO: -3.42 eV	—	—	Figure Axis Rounded Reported	4 · Results and Discussion · Figure 3e
PMDI@Cu3(BTC)2 calculated HOMO	HOMO: -7.01 eV	—	—	Figure Axis Rounded Reported	S12 · DFT figure · Figure S15
PMDI@Cu3(BTC)2 calculated LUMO	LUMO: -4.19 eV	—	—	Figure Axis Rounded Reported	S12 · DFT figure · Figure S15
TCNQ@Cu3(BTC)2 calculated HOMO	HOMO: -6.99 eV	—	—	Figure Axis Rounded Reported	S11 · DFT figure · Figure S13
TCNQ@Cu3(BTC)2 calculated LUMO	LUMO: -4.81 eV	—	—	Figure Axis Rounded Reported	4 · Results and Discussion · Figure 3f