Pristine graphene covalent functionalization with aromatic aziridines and their application in the sensing of volatile amines - an ab initio investigation.

ABSTRACT: Food quality is of paramount importance for public health safety. For instance, fish freshness can be assessed by sensing the volatile short chain alkylamines produced by spoiled fish. Functionalized graphene is a good candidate for the design of gas sensors for such compounds and therefore of interest as the basic material in food quality sensor devices. To shed theoretical insight in this direction, in the present work we investigate via first-principles density functional theory (DFT) simulations: (i) graphene functionalization via aziridine appendages and (ii) the adsorption of short chain alkylamines (methylamine MA, dimethylamine DMA, and trimethylamine TMA) on the chemically functionalized graphene sheets. Optimal geometries, adsorption energies, and projected density

SUBMITTER: Baachaoui S 

PROVIDER: S-EPMC8694903 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature