cMOF Evidence Base
Computational Modelling — Conductive Metal–Organic Frameworks with Extra Metallic Sites as an Efficient Electrocatalyst for the Hydrogen Evolution Reaction

Measurement evidence

Computational Modelling

Conductive Metal–Organic Frameworks with Extra Metallic Sites as an Efficient Electrocatalyst for the Hydrogen Evolution Reaction · Huang H., Zhao Y., Bai Y. et al. · Advanced Science · 2020 · 2000012

2 measurement groups · 10 results

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

DFT hydrogen adsorption free-energy calculation

Density functional theory

DFT Ni3(Ni3.HAHATN)2 slab · Model

Free energy computed as Delta G = Delta E + ZPE - T Delta S; thermodynamic corrections for gas molecules from standard tables.

Atmosphere
not_applicable
Geometry
M23(M13.HAHATN)2 slab models
Context
model electrocatalytic sites
Measurement source
main p.6 and p.8, article p.2000012-6 and 8 · Results and Discussion; Experimental Section · Figure 5b
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Hydrogen adsorption free energy at Co-N2 moiety-0.29 eV——Text
Exact Reported		main p.7, article p.2000012-7 · Results and Discussion · Figure 5b
Hydrogen adsorption free energy at Cu-N2 moiety in Cu3(Cu3.HAHATN)2-0.64 eV——Text
Exact Reported		main p.7, article p.2000012-7 · Results and Discussion · Figure 5b
Hydrogen adsorption free energy at Cu-N2 moiety in Ni3(Cu3.HAHATN)2-0.61 eV——Text
Exact Reported		main p.7, article p.2000012-7 · Results and Discussion · Figure 5b
Hydrogen adsorption free energy at Ni-N2 moietyMarked as a best value within this paper-0.12 eV——Text
Exact Reported		main p.6-7, article p.2000012-6 to 7 · Results and Discussion · Figure 5b
Hydrogen adsorption free energy at Ni-N4 linkage+0.49 eV——Text
Exact Reported		main p.6, article p.2000012-6 · Results and Discussion · Figure 5b
N-H bond length for H adsorption at Ni-N2 siteMarked as a best value within this paper1.603 A——Text
Exact Reported		main p.7, article p.2000012-7 · Results and Discussion · Figure 5c
N-H bond length for H adsorption at Ni-N4 linkage1.628 A——Text
Exact Reported		main p.7, article p.2000012-7 · Results and Discussion · Figure 5c

DFT geometry optimisation and PDOS; CASTEP and DMol3; GGA+U for PDOS

Density functional theory

DFT Ni3(Ni3.HAHATN)2 slab · Model

30 A vacuum layer; GGA+U with UNi = 3.1 eV; 400 eV plane-wave cutoff; 2 x 2 x 1 Monkhorst-Pack grid; forces converged below 1e-3 eV A-1.

Atmosphere
not_applicable
Geometry
single-layer slab model
Context
model Ni3(Ni3.HAHATN)2 slab
Measurement source
main p.8, article p.2000012-8 · Experimental Section
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT PDOS band gapabout 0.19 eV—aboutText
Approximate		main p.3, article p.2000012-3 · Results and Discussion · Figure 3d
Optimised in-plane pore size2.7 nm——Text
Exact Reported		main p.2, article p.2000012-2 · Results and Discussion · Figure 1 inset
Optimised in-plane lattice lengtha = b approaching 29.5 A—approachingText
Approximate		main p.2, article p.2000012-2 · Results and Discussion · Figure 1 inset