Catalyzing epoxy oxygen migration on the basal surface of graphene oxide using strong hydrogen-bond donors.

Published in: Chemical communications (Cambridge, England) (2024)

High-level double-hybrid DFT simulations reveal that strong hydrogen-bond-donor catalysts ( e.g. , ethylene glycol, guanidine, and thiourea) significantly accelerate the migration of epoxy oxygen on the surface of graphene oxide, enhancing the reaction rate by 6-12 orders of magnitude. These results shed light on previously puzzling experimental observations.

Keyphrases

transition metal
molecular dynamics
genome wide
density functional theory
highly efficient
electron transfer
single cell
visible light
dna methylation
gene expression