cMOF Evidence Base
Computational Modelling — In Situ Construction of Amide-Functionalized 2D Conjugated Metal-Organic Frameworks with Multiple Active Sites for High-Performance Potassium-Ion Batteries

Measurement evidence

Computational Modelling

In Situ Construction of Amide-Functionalized 2D Conjugated Metal-Organic Frameworks with Multiple Active Sites for High-Performance Potassium-Ion Batteries · Su X., Cheng L., Yan X. et al. · Journal of the American Chemical Society · 2025 · 18338-18348

2 measurement groups · 16 results

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

DFT/MESP binding-energy and voltage calculations

Density functional theory

DFT model of pristine Cu-HBB-MOF · Model

MESP active-site identification and K insertion energetics for Cu-HBB-MOF

Geometry
periodic K-insertion models
Context
model systems
Measurement source
p007-p008 / 18344-18345 · DFT calculations · Figure 5
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
alternative [CuO4] binding energy Cu-HBB-MOF-6K-1.97 eV——Text
Exact Reported		p008 / 18345 · DFT calculations · Figure S43
alternative [CuO4] binding energy Cu-HBB-MOF-9K-1.89 eV——Text
Exact Reported		p008 / 18345 · DFT calculations · Figure S43
K+ binding energy at amide carbonyl groups-2.31 eV——Text
Exact Reported		p008 / 18345 · DFT calculations · Figure 5c
K+ binding energy at [CuO4] units-2.4 eV——Text
Exact Reported		p008 / 18345 · DFT calculations · Figure 5c
K+ binding energy at copper in N2O2 pocket-2.26 eV——Text
Exact Reported		p008 / 18345 · DFT calculations · Figure 5c
calculated reaction voltage step 11.97 V——Text
Exact Reported		p008 / 18345 · DFT calculations · Figure 5e
calculated reaction voltage step 21.89 V——Text
Exact Reported		p008 / 18345 · DFT calculations · Figure 5e
calculated reaction voltage step 31.57 V——Text
Exact Reported		p008 / 18345 · DFT calculations · Figure 5e
maximum K+ coordination per hexagonal unit36 K+ per hexagonal unit——Text
Exact Reported		p008 / 18345 · DFT calculations · Figures S44-S45
maximum K+ storage per repeating unit12 K+ per repeating unit——Text
Exact Reported		p008 / 18345 · DFT calculations · Figures S44-S45
optimised model pore size2.32 nm——Text
Rounded Reported		p008 / 18345 · DFT calculations · Figure S44
total energy Cu-HBB-MOF-12K-681.9 eV——Text
Exact Reported		p008 / 18345 · DFT calculations · Figure 5e
total energy Cu-HBB-MOF-6K-639.62 eV——Text
Exact Reported		p008 / 18345 · DFT calculations · Figure 5e
total energy Cu-HBB-MOF-8K-656.52 eV——Text
Exact Reported		p008 / 18345 · DFT calculations · Figure 5e

DFT geometry optimisation and electronic structure (VASP, PAW, PBE, DFT-D3)

Density functional theory

DFT model of pristine Cu-HBB-MOF · Model

cutoff 520 eV; k-grid 1x1x1 optimisation and 3x3x1 structure calculation; convergence 1e-5 eV and force <0.02 eV/A; spin polarisation for electronic structures

Geometry
periodic model
Context
model system
Measurement source
S6 · Calculation Methods
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT kinetic energy cutoff520 eV——Text
Exact Reported		S6 · Calculation Methods
electronic band charactermetallic electronic band characteristics; nonzero DOS at Fermi energy——Qualitative
Qualitative		p008 / 18345 · DFT calculations · Figure 5a