Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102331
Title: Oxidation of a graphite surface: The role of water
Authors: Boukhvalov, D. W.
Issue Date: 2014
Publisher: American Chemical Society
Citation: Boukhvalov D. W. Oxidation of a graphite surface: The role of water / D. W. Boukhvalov. — DOI 10.1021/jp509659p // Journal of Physical Chemistry C. — 2014. — Vol. 118. — Iss. 47. — P. 27594-27598.
Abstract: On the basis of density functional calculations, we demonstrate a significant difference in oxidation patterns between graphene and graphite and the formation of defects after oxidation. Step-by-step modeling demonstrates that oxidation of 80% of the graphite surface is favorable. Oxidation above half of the graphite surface significantly decreases the energy costs of vacancy formation with CO2 production. The presence of water is crucial in the transformation of epoxy groups to hydroxyl, intercalation with further bundling, and exfoliation. In water-rich conditions, water intercalates graphite at the initial stages of oxidation and oxidation, which is similar to the oxidation process of free-standing graphene; in contrast, in water-free conditions, large molecules intercalate graphite only after oxidation occurs on more than half of the surface. (Figure Presented). © 2014 American Chemical Society.
Keywords: CARBON DIOXIDE
GRAPHENE
GRAPHITE
ENERGY COST
GRAPHITE SURFACES
OXIDATION PROCESS
PRESENCE OF WATER
RICH CONDITIONS
ROLE OF WATER
STEP MODELS
VACANCY FORMATION
OXIDATION
URI: http://hdl.handle.net/10995/102331
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84949116944
PURE ID: 394048
0d28c6ba-a8ba-4d19-bcd5-f084be0962f3
ISSN: 19327447
DOI: 10.1021/jp509659p
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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