Computational Modelling — 2D Rhodium-Isocyanide Frameworks

6 measurement groups · 34 results

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

as-prepared SJTU-201 powder · Powder

Rh(I) centre; distal, alternative, and two-electron-transfer paths; pH 7 HER

Measurement source: 5,10,85-88 · Electrocatalytic Activity · Figure 6g; Figures S71-S74

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*alternative/two-electron N2H protonation free-energy change**	0.07 eV	—	—	Text Exact Reported	10 · Electrocatalytic Activity · Figure 6g
d-band centre	-1.14 eV	—	—	Text Exact Reported	10 · Electrocatalytic Activity · Figure S62
*distal N2H protonation free-energy change**	-0.02 eV	—	—	Text Exact Reported	10 · Electrocatalytic Activity · Figure 6g
HER H+ adsorption free energy	0.12 eV	—	—	Text Exact Reported	10 · Electrocatalytic Activity · Figure S74
limiting-potential step energy barrier	0.59 eV	—	—	Text Exact Reported	10 · Electrocatalytic Activity · Figure 6g
N2H2 generation energy barrier	0.15 eV	—	—	Text Exact Reported	10 · Electrocatalytic Activity · Figure 6g
*NHNH protonation barrier	0.45 eV	—	—	Text Exact Reported	10 · Electrocatalytic Activity · Figure 6g
SJTU-202 d-band centre	-1.30 eV	—	—	Text Exact Reported	10 · Electrocatalytic Activity · Figure S62
SJTU-203 d-band centre	-2.00 eV	—	—	Text Exact Reported	10 · Electrocatalytic Activity · Figure S62

as-prepared SJTU-201 powder · Powder

stacked and monolayer SJTUs; Table S3 summarises electronic and optical properties

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
electrochemical gap	0.93 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
UPS HOMO energy	-3.95 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
optical LUMO energy	-3.47 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
monolayer direct bandgap	1.54 eV	—	—	Text Exact Reported	5 · Photoconductivity · Figure S50
monolayer effective mass	0.318 m0	—	—	Text Exact Reported	5 · Photoconductivity · Figure S50
optical bandgap	0.48 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
multilayer direct bandgapMarked as a best value within this paper	0.1 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3

as-prepared SJTU-202 powder · Powder

stacked and monolayer SJTUs; Table S3 summarises electronic and optical properties

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
electrochemical gap	1.31 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
UPS HOMO energy	-4.1 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
optical LUMO energy	-3.49 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
monolayer direct bandgap	2.12 eV	—	—	Text Exact Reported	5 · Photoconductivity · Figure S50
monolayer effective mass	0.882 m0	—	—	Text Exact Reported	5 · Photoconductivity · Figure S50
optical bandgap	0.61 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
multilayer direct bandgap	0.18 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3

as-prepared SJTU-203 powder · Powder

stacked and monolayer SJTUs; Table S3 summarises electronic and optical properties

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
electrochemical gap	1.51 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
UPS HOMO energy	-4.65 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
optical LUMO energy	-3.97 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
monolayer direct bandgap	1.59 eV	—	—	Text Exact Reported	5 · Photoconductivity · Figure S50
monolayer effective mass	0.228 m0	—	—	Text Exact Reported	5 · Photoconductivity · Figure S50
optical bandgap	0.68 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
multilayer direct bandgap	0.28 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3

model compound M1 · Model

model compound electronic-gap comparison

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
electrochemical gap	1.29 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
DFT HOMO-LUMO gap	3.05 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3

model compound M2 · Model

model compound electronic-gap comparison

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
electrochemical gap	0.89 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3
DFT HOMO-LUMO gap	2.58 eV	—	—	SI Table Exact Reported	91 · Supplementary Tables · Table S3