cMOF Evidence Base
Computational Modelling — Self-supporting electrocatalyst constructed from in-situ transformation of Co(OH)2 to metal-organic framework to Co/CoP/NC nanosheets for high-current-density water splitting

Measurement evidence

Computational Modelling

Self-supporting electrocatalyst constructed from in-situ transformation of Co(OH)2 to metal-organic framework to Co/CoP/NC nanosheets for high-current-density water splitting · Chen N., Che S., Yuan Y. et al. · Journal of Colloid and Interface Science · 2023 · 513-524

1 measurement group · 4 results

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

DFT with DMol3, PBE-GGA, DFT-D2, ECP, DNP v4.4

Density functional theory

CoP/NC DFT model · Model

CoP and CoP/NC model structures; CoP (211) slab with 3 x 3 x 1 supercell and 15 A vacuum; Gibbs free energies of HER and OER intermediates.

Atmosphere
computational
Geometry
slab model
Context
CoP/NC target model compared with CoP model
Measurement source
SI text · DFT Note · Figure S17
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated H* adsorption free energy for CoP model-0.58 eV——Text
Exact Reported		p008 / journal page 520 · 3.4 · Fig. 6c
Calculated H* adsorption free energy for CoP/NC modelMarked as a best value within this paper0.26 eV——Text
Exact Reported		p008 / journal page 520 · 3.4 · Fig. 6c
Calculated OER O* to OOH* energy barrier for CoP model1.68 eV——Text
Exact Reported		p008 / journal page 520 · 3.4 · Fig. 6d
Calculated OER O* to OOH* energy barrier for CoP/NC modelMarked as a best value within this paper1.59 eV——Text
Exact Reported		p008 / journal page 520 · 3.4 · Fig. 6d