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
single cell
electron transfer
dna methylation
monte carlo