Measurement evidence
Ultra-thin Two-Dimensional Trimetallic Metal-Organic Framework for Photocatalytic Reduction of CO2 · Hu M., Liu J., Song S. et al. · ACS Catalysis · 2022 · 3238-3248
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
NiZrCu-BDC(Ni) model · Model
spin-polarised, cutoff 400 eV, energy convergence 1e-4 eV, force <0.05 eV A^-1, 1x1x1 gamma k-point
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| plane-wave cutoff | 400 eV | — | — | Text Exact Reported | p009 · Computational Details |
Ni-BDC model · Model
CO2 adsorption, CO* desorption, methanol pathway and electronic descriptors
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| central Ni electron population | 8.82 e- | — | — | Text Exact Reported | p007 · Results and Discussion |
| methanol-pathway RDS barrier | 1.34 eV | — | — | Text Exact Reported | p007 · Results and Discussion · Figure 6a/S26 |
| CO2 adsorption distance | 3.19 A | — | — | Figure Axis Rounded Reported | p015 · Supporting Information · Figure S24 |
| integrated COHP for Ni-C | -0.18 | — | — | Text Exact Reported | p007 · Results and Discussion · Figure 6d |
| CO2 adsorption energy | -0.27 eV | — | — | Figure Axis Rounded Reported | p015 · Supporting Information · Figure S24 |
| CO* desorption energy | 0.30 eV | — | — | Figure Axis Rounded Reported | p016 · Supporting Information · Figure S27 |
NiZr-BDC(Ni) model · Model
CO2 adsorption, CO* desorption, methanol pathway and electronic descriptors
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| central Ni electron population | 8.91 e- | — | — | Text Exact Reported | p007 · Results and Discussion |
| methanol-pathway RDS barrier | 0.96 eV | — | — | Text Exact Reported | p007 · Results and Discussion · Figure 6a/S26 |
| CO2 adsorption distance | 3.25 A | — | — | Figure Axis Rounded Reported | p015 · Supporting Information · Figure S24 |
| integrated COHP for Ni-C | -0.58 | — | — | Text Exact Reported | p007 · Results and Discussion · Figure 6d |
| CO2 adsorption energy | -0.31 eV | — | — | Figure Axis Rounded Reported | p015 · Supporting Information · Figure S24 |
| CO* desorption energy | 0.62 eV | — | — | Figure Axis Rounded Reported | p016 · Supporting Information · Figure S27 |
| ethanol C-C coupling RDS barrier | 0.69 eV | — | — | Text Exact Reported | p007 · Results and Discussion · Figure S29 |
NiZrCu-BDC(Ni) model · Model
CO2 adsorption, CO* desorption, methanol pathway and electronic descriptors
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| central Ni electron populationMarked as a best value within this paper | 9.03 e- | — | — | Text Exact Reported | p007 · Results and Discussion |
| methanol-pathway RDS barrierMarked as a best value within this paper | 0.93 eV | — | — | Text Exact Reported | p007 · Results and Discussion · Figure 6a/S26 |
| CO2 adsorption distanceMarked as a best value within this paper | 2.98 A | — | — | Figure Axis Rounded Reported | p015 · Supporting Information · Figure S24 |
| integrated COHP for Ni-CMarked as a best value within this paper | -0.60 | — | — | Text Exact Reported | p007 · Results and Discussion · Figure 6d |
| CO2 adsorption energyMarked as a best value within this paper | -0.36 eV | — | — | Figure Axis Rounded Reported | p015 · Supporting Information · Figure S24 |
| CO* desorption energyMarked as a best value within this paper | 0.85 eV | — | — | Figure Axis Rounded Reported | p016 · Supporting Information · Figure S27 |
| CO* desorption vs CHO* hydrogenation descriptorMarked as a best value within this paper | positive Ediff; CO* tends to convert to CH3OH | — | — | Text Qualitative | p007 · Results and Discussion · Figure 6b |
| hydrogen evolution descriptorMarked as a best value within this paper | larger GH* indicates unfavorable H2 production | — | — | Text Qualitative | p007 · Results and Discussion · Figure S28 |
| ethanol C-C coupling RDS barrierMarked as a best value within this paper | 0.45 eV | — | — | Text Exact Reported | p007 · Results and Discussion · Figure S30 |