Computational Modelling — Wet-Adhesive On-Skin Sensors Based on Metal–Organic Frameworks for Wireless Monitoring of Metabolites in Sweat

2 measurement groups · 4 results

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

DFT AA oxidation free-energy calculations with VASP

Density functional theory

Ni3HHTP2 periodic two-layer slab model · Model

PAW/PBE, DFT+D3, spin-polarised; cutoff 400 eV; convergence 4 x 10^-5 eV; force threshold -0.1 eV A^-1 as reported; VASPKIT Gibbs free energies at 298.15 K.

Temperature: 298.15
Atmosphere: Periodic slab with 30 A vacuum
Geometry: Ni3HHTP2 and Ni3HITP2 two-layer slabs; k-meshes 4 x 2 x 1 and 4 x 4 x 1 respectively
Context: Model systems explaining cMOF electrocatalysis
Measurement source: S8 · DFT calculations · Figure 1h; Figure S10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
AA oxidation RDS free energy on Ni3HHTP2Marked as a best value within this paper	1.97 eV	—	—	Text Exact Reported	4 · Results and Discussions · Figure 1h
AA oxidation RDS free energy on Ni3HITP2	2.00 eV	—	—	Text Exact Reported	4 · Results and Discussions · Figure 1h

Projected density of states and integrated PDOS

Ni3HHTP2 periodic two-layer slab model · Model

PDOS/IPDOS used to compare Ni site d-band electrons near the Fermi level for Ni3HHTP2 and Ni3HITP2 adsorption structures.

Atmosphere: Periodic slab model
Geometry: DFT adsorption structures
Context: Model systems explaining catalytic activity
Measurement source: 4 · Results and Discussions · Figure S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-site d-band electron occupancy near Fermi levelMarked as a best value within this paper	43.75 electrons	—	—	Text Exact Reported	4 · Results and Discussions · Figure S11
Ni-site d-band electron occupancy near Fermi level	32.75 electrons	—	—	Text Exact Reported	4 · Results and Discussions · Figure S11