Computational Modelling — Highly Conductive Two-Dimensional Metal-Organic Frameworks for Resilient Lithium Storage with Superb Rate Capability

4 measurement groups · 18 results

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

Li-loaded Cu-BHT DFT model · Model

2 x 2 Cu-BHT monolayer; spin-polarised; 500 eV cutoff; adsorption sites A-H and 1-3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Li adsorption energy at sites 1=2=3	-2.96E+00 eV	—	—	SI Table Exact Reported	p012 / SI page 12 · Table S3 · Table S3
Li adsorption energy at site A	-2.77E+00 eV	—	—	SI Table Exact Reported	p012 / SI page 12 · Table S3 · Table S3
Li adsorption energy at site B	-2.96E+00 eV	—	—	SI Table Exact Reported	p012 / SI page 12 · Table S3 · Table S3
Li adsorption energy at site CMarked as a best value within this paper	-3.21E+00 eV	—	—	SI Table Exact Reported	p012 / SI page 12 · Table S3 · Table S3
Li adsorption energy at site DMarked as a best value within this paper	-3.21E+00 eV	—	—	SI Table Exact Reported	p012 / SI page 12 · Table S3 · Table S3
Li adsorption energy at sites E=F	-2.96E+00 eV	—	—	SI Table Exact Reported	p012 / SI page 12 · Table S3 · Table S3
Li adsorption energy at sites G=HMarked as a best value within this paper	-3.21E+00 eV	—	—	SI Table Exact Reported	p012 / SI page 12 · Table S3 · Table S3

Li-loaded Cu-BHT DFT model · Model

diffusion pathways A to B, B to D, C to D and E to B; Table S4 comparison

Atmosphere: computational
Geometry: Cu-BHT monolayer model
Context: Li-loaded model system
Measurement source: p007 / 12022 · DFT Theoretical Analysis · Figure 4b; Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
initial Li diffusion barrier from C to D	>0.5 eV	—	>	Text Approximate	p007 / 12022 · DFT Theoretical Analysis · Figure 4b
Li diffusion barrier from E to B	approximately 0.15 eV	—	~	Text Approximate	p007 / 12022 · DFT Theoretical Analysis · Figure 4b
Li diffusion barrier from six-membered ring after increased loading	approximately 0.2 eV	—	~	Text Approximate	p007 / 12022 · DFT Theoretical Analysis · Figure 4b
Cu-BHT Li transition barrierMarked as a best value within this paper	0.139087 eV	—	—	SI Table Exact Reported	p013 / SI page 13 · Table S4 · Table S4

pristine Cu-BHT monolayer DFT model · Model

fresh Cu-BHT monolayer and 1 Li loaded in essential rings

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT density of states character	distinct metallic properties with a small bandgap	—	—	Text Qualitative	p007 / 12022 · DFT Theoretical Analysis · Figure 4g

Li-loaded Cu-BHT DFT model · Model

Li loading into six-membered cyclic structure; voltage window 1.5-3.0 V vs Li+/Li

Atmosphere: computational
Geometry: Cu-BHT monolayer model
Context: Li-loaded model system
Measurement source: p007-p008 / 12022-12023 · DFT Theoretical Analysis; Computational Methods · Figure 4h; equations 4-6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT capacity for one loaded Li atom	59.0 mAh g-1	—	—	Text Exact Reported	p007 / 12022 · DFT Theoretical Analysis · Figure 4h
DFT capacity for four loaded Li atomsMarked as a best value within this paper	236 mAh g-1	—	—	Text Exact Reported	p007 / 12022 · DFT Theoretical Analysis · Figure 4h
DFT voltage for one loaded Li atom	2.28 V for one Li atom, 59.0 mAh g-1	—	—	Text Exact Reported	p007 / 12022 · DFT Theoretical Analysis · Figure 4h
DFT voltage for four loaded Li atoms	1.56 V for 4 Li atoms, 236 mAh g-1	—	—	Text Exact Reported	p007 / 12022 · DFT Theoretical Analysis · Figure 4h
DFT voltage for five loaded Li atoms	1.47 V	—	—	Text Exact Reported	p007 / 12022 · DFT Theoretical Analysis · Figure 4h
experimental capacity used for DFT comparison	212 mAh g-1	—	—	Text Exact Reported	p007 / 12022 · DFT Theoretical Analysis · Figure 4h