cMOF Evidence Base
Computational Modelling — A Triptycene-Based 2D MOF with Vertically Extended Structure for Improving the Electrocatalytic Performance of CO2 to Methane

Measurement evidence

Computational Modelling

A Triptycene-Based 2D MOF with Vertically Extended Structure for Improving the Electrocatalytic Performance of CO2 to Methane · Lv J., Li W., Li J. et al. · Angewandte Chemie - International Edition · 2023 · e202217958

2 measurement groups · 6 results

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

DFT using VASP, GGA-PBE, PAW, DFT-D3, 500 eV cutoff

Density functional theory

2D-vc-MOF(Cu) monolayer DFT slab · Model

5 x 5 x 1 Monkhorst-Pack grid; force convergence <0.01 eV/A; energy change <1e-5 eV; Gibbs free energy corrections include ZPE, entropy, electrode potential, and pH.

Atmosphere
computational vacuum slab
Geometry
monolayer slab with vacuum along c
Context
model of pristine target MOF
Measurement source
4 · 2.5 Computational details · Figure 5
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Energy release for *CH2OH to *CH2 on 2D-vc-MOF(Cu)releases 0.66 eV——Text
Exact Reported		5 · The e-CO2RR Mechanism of 2D-vc-MOF(Cu) · Figure 5b
DFT CO2 adsorption Gibbs free energy on 2D-vc-MOF(Cu)Marked as a best value within this paperDelta G = -0.06 eV——Figure Axis
Exact Reported		5 · The e-CO2RR Mechanism of 2D-vc-MOF(Cu) · Figure 5a
Potential-determining-step energy for 2D-vc-MOF(Cu)Marked as a best value within this paper0.52 eV for hydrogenation of *CO to *COH——Text
Exact Reported		5 · The e-CO2RR Mechanism of 2D-vc-MOF(Cu) · Figure 5b

DFT using VASP, GGA-PBE, PAW, DFT-D3, 500 eV cutoff

Density functional theory

Cu3(HHTP)2 monolayer DFT slab · Model

Same computational settings used for Cu3(HHTP)2 comparator.

Atmosphere
computational vacuum slab
Geometry
monolayer slab with vacuum along c
Context
model of pristine comparator MOF
Measurement source
4-5 · The e-CO2RR Mechanism of 2D-vc-MOF(Cu) · Figure 5; Figure S38
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Energy input for *CH2OH to *CH2 on Cu3(HHTP)20.06 eV input——Text
Exact Reported		5 · The e-CO2RR Mechanism of 2D-vc-MOF(Cu) · Figure 5b
DFT CO2 adsorption Gibbs free energy on Cu3(HHTP)2Delta G = 0.02 eV——Text
Exact Reported		4-5 · The e-CO2RR Mechanism of 2D-vc-MOF(Cu) · Figure 5a
Potential-determining-step energy for Cu3(HHTP)20.86 eV for hydrogenation of *CO to *COH——Text
Exact Reported		5 · The e-CO2RR Mechanism of 2D-vc-MOF(Cu) · Figure 5b