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

Please use this identifier to cite or link to this item: https://hdl.handle.net/1959.11/61495

Title:	Catalyzing epoxy oxygen migration on the basal surface of graphene oxide using strong hydrogen-bond donors
Contributor(s):	Karton, Amir (author) ; Foller, Tobias (author); Joshi, Rakesh (author)
DOI:	10.1039/D4CC01911C
Handle Link:	https://hdl.handle.net/1959.11/61495
Abstract:	High-level double-hybrid DFT simulations reveal that strong hydrogenbond-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.
Publication Type:	Journal Article
Source of Publication:	Chemical Communications, v.60, p. 7049-7052
Publisher:	Royal Society of Chemistry
Place of Publication:	United Kingdom
ISSN:	1364-548X
Fields of Research (FoR) 2020:	3407 Theoretical and computational chemistry
HERDC Category Description:	C1 Refereed Article in a Scholarly Journal
Appears in Collections:	Journal Article School of Science and Technology

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