cMOF Evidence Base
Computational Modelling — Highly Selective CO2 Electroreduction to CH4 by In Situ Generated Cu2O Single-Type Sites on a Conductive MOF: Stabilizing Key Intermediates with Hydrogen Bonding

Measurement evidence

Computational Modelling

Highly Selective CO2 Electroreduction to CH4 by In Situ Generated Cu2O Single-Type Sites on a Conductive MOF: Stabilizing Key Intermediates with Hydrogen Bonding · Yi J.-D., Xie R., Xie Z.-L. et al. · Angewandte Chemie - International Edition · 2020 · 23641-23648

3 measurement groups · 25 results

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

relaxed adsorbate structures and H-bond distance extraction

Cu2O@HHTP(111) DFT slab · Model

*COOH, *CO and *CHO intermediates on Cu2O(111)@HHTP

Atmosphere
computational
Geometry
slab model
Context
model system
Measurement source
p021 / SI p20 · Supporting Figures and Tables · Figure S23
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
H-bond distance for *CHO intermediate2.42 angstrom——Figure Axis
Rounded Reported		p021 / SI p20 · Figure S23
H-bond distance for *CHO intermediate1.73 angstrom——Figure Axis
Rounded Reported		p021 / SI p20 · Figure S23
H-bond distance for *CO intermediate2.58 angstrom——Figure Axis
Rounded Reported		p021 / SI p20 · Figure S23
H-bond distance for *CO intermediate2.45 angstrom——Figure Axis
Rounded Reported		p021 / SI p20 · Figure S23
H-bond distance for *COOH intermediate1.73 angstrom——Figure Axis
Rounded Reported		p021 / SI p20 · Figure S23
H-bond distance for *COOH intermediate1.8 angstrom——Figure Axis
Rounded Reported		p021 / SI p20 · Figure S23

DFT with VASP, PAW, PBE-GGA and Grimme van der Waals correction

Density functional theory

Cu2O@HHTP(111) DFT slab · Model

cutoff 500 eV; k meshes (5,5,1) for slabs and (9,9,9) for primitive cell; convergence 1e-4 eV and 0.01 eV/A; >15 A vacuum; H2O(l) and H2(g) references

Atmosphere
computational
Geometry
Cu2O(111) and Cu2O@HHTP(111) slabs
Context
model systems
Measurement source
p019 / SI p18 · Computational methods
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource

reaction free-energy calculation for CO2RR elementary steps

Cu2O@HHTP(111) DFT slab · Model

Cu2O(111) versus Cu2O@HHTP(111); elementary steps *+CO2 to *OH+H2O

Atmosphere
computational
Geometry
slab models
Context
model comparison
Measurement source
p020-p021 / SI pp19-20 · Computational methods · Table S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Limiting potential for Cu2O(111)-0.83 V——Text
Exact Reported		p005 / 23645 · Figure 4e
Limiting potential for Cu2O@HHTP-0.64 V——Text
Exact Reported		p005 / 23645 · Figure 4e
Reduction in limiting potential with HHTP0.19 V smaller——Text
Exact Reported		p005 / 23645 · Figure 4e
DFT energy change on Cu2O(111): *CH2O -> *CH3O-0.019 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O(111): *CH3O -> *O + CH40.48 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O(111): *CHO -> *CH2O-0.362 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O(111): *+CO2 -> *COOH-0.091 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O(111): *CO -> *CHO0.83 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O(111): *COOH -> *CO-0.614 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O(111): *O -> *OH-2.142 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O(111): *OH -> * + H2O0.787 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O@HHTP(111): *CH2O -> *CH3O-0.73 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O@HHTP(111): *CH3O -> *O + CH4-0.151 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O@HHTP(111): *CHO -> *CH2O-0.344 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O@HHTP(111): *+CO2 -> *COOH0.117 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O@HHTP(111): *CO -> *CHO0.433 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O@HHTP(111): *COOH -> *CO0.608 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O@HHTP(111): *O -> *OH-1.71 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2
DFT energy change on Cu2O@HHTP(111): *OH -> * + H2O0.642 eV——SI Table
Exact Reported		p020-p021 / SI pp19-20 · Table S2