Computational Modelling — Atomic Ruthenium-Riveted Metal-Organic Framework with Tunable d-Band Modulates Oxygen Redox for Lithium-Oxygen Batteries

2 measurement groups · 22 results

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

Ni-HTP monolayer 1 x 1 DFT model · Model

1 x 1 monolayer, 20 angstrom vacuum; cutoff 450 eV; energy/force convergence 1e-5 eV and 0.02 eV angstrom-1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Bader charge transfer to O2	0.22 e-	—	—	Text Exact Reported	4 · Electronic Structure · Figure 2e
d-orbital energy level centre Ed	-1.82 eV	—	—	Text Exact Reported	3 · Electronic Structure · Figure 2a
valence band maximum EVB	ca. -0.32 eV	—	—	Text Approximate	3 · Electronic Structure · Figure S10
electronic energy Eele for Ni-HTP	-531.959084 eV	—	—	SI Table Exact Reported	31 · Table S2 · Table S2
electronic energy Eele for Ni-HTP-Li2O2	-549.661906 eV	—	—	SI Table Exact Reported	31 · Table S2 · Table S2
electronic energy Eele for Ni-HTP-LiO2	-545.8158288 eV	—	—	SI Table Exact Reported	31 · Table S2 · Table S2
electronic energy Eele for Ni-HTP-O2	-541.5301343 eV	—	—	SI Table Exact Reported	31 · Table S2 · Table S2
LiO2 adsorption energy	-1.22 eV	—	—	Text Exact Reported	6 · Mechanistic Analyses · Figure S23
O2 adsorption energy	0.28 eV	—	—	Text Exact Reported	4 · Electronic Structure · Figure 2e
Ni-O bond length after O2 adsorption	ca. 2.98 A	—	—	Text Approximate	4 · Electronic Structure · Figure 2e
O-O bond length after electron injection	1.27 A	—	—	Text Exact Reported	4 · Electronic Structure · Figure 2e

NiRu-HTP monolayer 1 x 1 DFT model · Model

one-third of Ni atoms replaced with Ru; 1 x 1 monolayer, 20 angstrom vacuum; cutoff 450 eV

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Bader charge transfer to O2Marked as a best value within this paper	0.47 e-	—	—	Text Exact Reported	4 · Electronic Structure · Figure 2f
d-orbital energy level centre EdMarked as a best value within this paper	-1.43 eV	—	—	Text Exact Reported	3 · Electronic Structure · Figure 2b
valence band maximum EVB	ca. 0.07 eV	—	—	Text Approximate	3 · Electronic Structure · Figure S10
electronic energy Eele for NiRu-HTP	-534.3278406 eV	—	—	SI Table Exact Reported	31 · Table S2 · Table S2
electronic energy Eele for NiRu-HTP-Li2O2	-553.1353136 eV	—	—	SI Table Exact Reported	31 · Table S2 · Table S2
electronic energy Eele for NiRu-HTP-LiO2	-549.3108841 eV	—	—	SI Table Exact Reported	31 · Table S2 · Table S2
electronic energy Eele for NiRu-HTP-O2	-545.6491719 eV	—	—	SI Table Exact Reported	31 · Table S2 · Table S2
LiO2 adsorption energyMarked as a best value within this paper	-2.34 eV	—	—	Text Exact Reported	6 · Mechanistic Analyses · Figure S23
O2 adsorption energyMarked as a best value within this paper	-1.47 eV	—	—	Text Exact Reported	4 · Electronic Structure · Figure 2f
O-O bond length after electron injection	1.30 A	—	—	Text Exact Reported	4 · Electronic Structure · Figure 2f
Ru-O bond length after O2 adsorption	ca. 1.80 A	—	—	Text Approximate	4 · Electronic Structure · Figure 2f