cMOF Evidence Base
Computational Modelling — Host-guest molecular interaction promoted urea electrosynthesis over a precisely designed conductive metal-organic framework

Measurement evidence

Computational Modelling

Host-guest molecular interaction promoted urea electrosynthesis over a precisely designed conductive metal-organic framework · Yuan M., Chen J., Zhang H. et al. · Energy and Environmental Science · 2022 · 2084-2095

1 measurement group · 12 results

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

Spin-polarised DFT+U in VASP

Density functional theory

DFT model of Co-PMDA-2-mbIM · Model

PBE GGA, U - J = 3.32 eV for Co 3d, Gaussian smearing 0.05 eV, cutoff 520 eV, convergence 2 x 10-6 eV, force 0.02 eV/A, k-points 4 x 3 x 2 and 6 x 4 x 4, DFT-D3 and VASPsol; CHE model for electrochemical free energies.

Atmosphere
implicit solvation model
Geometry
periodic computational model
Context
target and pristine control models
Measurement source
p006-p007 · DFT calculations · Fig. 5 and Figs. S31-S35
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Alternating pathway hydrogenation barrierMarked as a best value within this paper0.58 eV for *NCONH to *NHCONH——Text
Rounded Reported		p010 (journal p2093) · Results and discussion · Fig. 5f
Bader charge on Co sites in CoO6+1.36——Text
Rounded Reported		p008 (journal p2091) · Results and discussion · Fig. 5a
Bader charge on N sites in 2-mbIM-1.24——Text
Rounded Reported		p008 (journal p2091) · Results and discussion · Fig. 5a
C-N coupling free energy on Co-PMDA0.32 eV——Text
Rounded Reported		p010 (journal p2093) · Results and discussion · Fig. S33
CO2RR free energy with adjacent N20.52 eV——Text
Rounded Reported		p009 (journal p2092) · Results and discussion · Fig. 5e
CO2RR free energy without adjacent N20.60 eV——Text
Rounded Reported		p009 (journal p2092) · Results and discussion · Fig. 5e
Calculated electron transfer from CoO6 to 2-mbIM0.33 electrons——Text
Rounded Reported		p008 (journal p2091) · Results and discussion · Fig. 5a
Distal pathway hydrogenation barrier0.94 eV for *NCONH to *NCONH2——Text
Rounded Reported		p010 (journal p2093) · Results and discussion · Fig. 5f
N2 adsorption energy, end-on configuration0.20 eV——Text
Rounded Reported		p008 (journal p2091) · Results and discussion · Fig. S31f
N2 adsorption energy, side-on configuration-0.33 eV——Text
Rounded Reported		p008 (journal p2091) · Results and discussion · Fig. S31f
Free energy for *N=N* and CO to *NCON*Marked as a best value within this paper-0.22 eV——Text
Rounded Reported		p010 (journal p2093) · Results and discussion · Fig. S35
NRR side-reaction second hydrogenation barrier1.16 eV——Text
Rounded Reported		p010 (journal p2093) · Results and discussion · Fig. S35