Computational Modelling — Radiation-Induced in Situ Construction of 2D Conductive Defect-Rich Metal-Organic Frameworks for High-Performance Supercapacitor

Measurement evidence

Computational Modelling

Radiation-Induced in Situ Construction of 2D Conductive Defect-Rich Metal-Organic Frameworks for High-Performance Supercapacitor · Zhang K., Mao X., Yan W. et al. · Small · 2025 · e07135

2 measurement groups · 3 results

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

DFT in CP2K 2024.1; PBE geometry optimisation; HSE06 electronic structure; spin polarisation

Density functional theory

Defective Cu-CAT model · Model

Cl- adsorption/MESP/differential charge density; local organic linker deficiency model

Context: model system
Measurement source: 7 · Results and Discussion · Figure 5d,f; Figures S38-S39

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cl- adsorption energy on defective Cu-CATMarked as a best value within this paper	-74.1 kcal mol-1	—	—	Text Rounded Reported	7 · Results and Discussion · Figure 5
Differential charge-density conclusion	defect sites promote electron transfer	—	—	Qualitative Qualitative	7 · Results and Discussion · Figure 5e-f

DFT in CP2K 2024.1; PBE geometry optimisation; HSE06 electronic structure; spin polarisation

Density functional theory

Ideal Cu-CAT model · Model

Cl- adsorption/MESP/differential charge density; DZVP-MOLOPT-SR-GTH basis; GTH pseudopotentials

Context: model system
Measurement source: 7 · Results and Discussion · Figure 5c,e; Figures S38-S39

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cl- adsorption energy on ideal Cu-CAT	-59.8 kcal mol-1	—	—	Text Rounded Reported	7 · Results and Discussion · Figure 5