First-principles study of the mechanism of wettability transition of defective graphene

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F17%3A73583989" target="_blank" >RIV/61989592:15310/17:73583989 - isvavai.cz</a>

Result on the web

<a href="http://iopscience.iop.org/article/10.1088/1361-6528/aa53c5/meta" target="_blank" >http://iopscience.iop.org/article/10.1088/1361-6528/aa53c5/meta</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-6528/aa53c5" target="_blank" >10.1088/1361-6528/aa53c5</a>

Result language

angličtina

Original language name

First-principles study of the mechanism of wettability transition of defective graphene

Original language description

Hydrophobicity of graphene limits its application potential in polar media, therefore modifications of graphene wettability have been in an area of active research for many years. Recently, a reversible wettability transition of graphene has been reported (Xu et al 2014 Sci. Rep. 4 6450). The presence of undercoordinated carbon atoms in otherwise hydrophobic graphene is believed to trigger the hydrophobic to hydrophilic transition, but the underlying mechanism, especially of the reverse process, remained unclear. Using density functional theory with range-separated hybrid functional HSE06, we investigate the dissociative adsorption of up to two water molecules on the defective graphene layer containing odd number of missing lattice atoms. We show, that depending on the defect type either a full dissociation of the water molecule or a partial splitting of H2O to OH and H takes place leading to the saturation of graphene dangling bonds due to the formation of oxiranes or by hydroxyls, respectively. The dissociation barriers are significantly lower for the water dimer than for the single molecule. Our findings providing detailed insights into the remarkable differences between the reactivity of vacancy defects with water shed new light on the wettability-transition mechanism of defective graphene.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

21002 - Nano-processes (applications on nano-scale); (biomaterials to be 2.9)

Project

<a href="/en/project/LO1305" target="_blank" >LO1305: Development of the center of advanced technologies and materials</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Nanotechnology

ISSN

0957-4484

e-ISSN

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Volume of the periodical

28

Issue of the periodical within the volume

6

Country of publishing house

GB - UNITED KINGDOM

Number of pages

7

Pages from-to

064003

UT code for WoS article

000393778400001

EID of the result in the Scopus database

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