Computational Modelling — Conductive Ni3(HITP)2 nanofilm with asymmetrical morphology prepared by gas–liquid interface self-assembly for glucose sensing

Measurement evidence

Computational Modelling

Conductive Ni3(HITP)2 nanofilm with asymmetrical morphology prepared by gas–liquid interface self-assembly for glucose sensing · Cao L.-A., Wei M., Guo X. et al. · Ionics · 2024 · 2375-2385

1 measurement group · 3 results

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

DFT using VASP, PAW, GGA-PBE, 400 eV cutoff

Density functional theory

Ni3(HITP)2 glucose adsorption model · Model

Periodic slab model; 15 A vacuum layer; glucose adsorption energy Eads = Etotal - Eglucose - Ecatalyst.

Geometry: periodic slab model
Context: Ni3(HITP)2 model with glucose adsorption
Measurement source: p003 and p008 / 2377 and 2382 · Computational methods; Results and discussion · Fig. 6c-e

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Glucose adsorption energy on carbon site	-0.38 eV	—	—	Text Exact Reported	p008 / 2382 · Results and discussion · Fig. 6c-e
Glucose adsorption energy on saturated coordinative Ni	-0.94 eV	—	—	Text Exact Reported	p008 / 2382 · Results and discussion · Fig. 6c-e
Glucose adsorption energy on unsaturated defective NiMarked as a best value within this paper	-2.24 eV	—	—	Text Exact Reported	p008 / 2382 · Results and discussion · Fig. 6c-e