Computational Modelling — Tailoring Li-ion Storage and Transport in Two-Dimensional Conjugated Metal-Organic Frameworks via Precise Nitrogen Incorporation

Measurement evidence

Computational Modelling

Tailoring Li-ion Storage and Transport in Two-Dimensional Conjugated Metal-Organic Frameworks via Precise Nitrogen Incorporation · Li X., Shi S., Cui F. et al. · Advanced Functional Materials · 2026 · e76160

2 measurement groups · 8 results

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

DFT Li-ion binding-energy calculation

Density functional theory

N2-BA Li-binding model · Model

Measurement source: 58 · Calculation of binding energy for Li-ion · Figure S41

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated sulfate adsorption energy on copper node	-14.15	—	—	Figure Axis Exact Reported	55 · Charge storage mechanism calculations · Figure S39
calculated Li adsorption energy on pyrazine nitrogen	-2.72	—	—	Figure Axis Exact Reported	55 · Charge storage mechanism calculations · Figure S39
calculated Li adsorption energy on linkage oxygen	-0.54	—	—	Figure Axis Exact Reported	55 · Charge storage mechanism calculations · Figure S39
Li binding energy	-0.08	—	—	Text Exact Reported	58 · Calculation of binding energy for Li-ion · Figure S41

DFT Li-ion binding-energy calculation

Density functional theory

N4-BA Li-binding model · Model

Measurement source: 58 · Calculation of binding energy for Li-ion · Figure S41

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated sulfate adsorption energy on copper node	-8.44	—	—	Figure Axis Exact Reported	56 · Charge storage mechanism calculations · Figure S40
calculated Li adsorption energy on pyrazine nitrogen	-1.9	—	—	Figure Axis Exact Reported	56 · Charge storage mechanism calculations · Figure S40
calculated Li adsorption energy on linkage oxygen	-5.99	—	—	Figure Axis Exact Reported	56 · Charge storage mechanism calculations · Figure S40
Li binding energy	-0.48	—	—	Text Exact Reported	58 · Calculation of binding energy for Li-ion · Figure S41