Molecular insights from theoretical calculations explain the differences in affinity and diffusion of airborne contaminants on surfaces of hBN and graphene
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F21%3A10247665" target="_blank" >RIV/61989100:27740/21:10247665 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15640/21:73610306 RIV/61989592:15310/21:73610306
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0169433221014562?via%3Dihub#ak005" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0169433221014562?via%3Dihub#ak005</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.apsusc.2021.150382" target="_blank" >10.1016/j.apsusc.2021.150382</a>
Alternative languages
Result language
angličtina
Original language name
Molecular insights from theoretical calculations explain the differences in affinity and diffusion of airborne contaminants on surfaces of hBN and graphene
Original language description
Exposed surfaces of two-dimensional (2D) materials are susceptible to the adsorption of various molecules including airborne contaminants, which can affect their performance in real applications. Hexagonal boron nitride (hBN) is structurally the closest relative to graphite and its single layer form to graphene. The adsorption of organic molecules to graphene was subject of extensive research, however, little is known about interaction of adsorbates to hBN surface. We studied the affinity of organic molecules to the surface of hBN by inverse gas chromatography. The adsorption enthalpies of polar molecules including acetonitrile, nitromethane, ethanol, and acetone exhibited strong coverage dependency up to 20 % of a monolayer. Density functional theory and molecular dynamics calculations were employed to understand and interpret experimentally measured adsorption enthalpies. The calculations revealed that the strong affinity of polar molecules at low coverage was due to adsorption on steps and edges of hBN. The calculated surface diffusion barriers of all molecules were rather low, i.e., below 0.5 kcal/mol (except for benzene and cyclohexane), and molecules adsorbed on the surface behaved like a 2D gas. The results demonstrated that coupling inverse gas chromatography with computer simulations can provide vital insights into the mechanism of adsorption at the molecular level. (C) 2021 Elsevier B.V.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20506 - Coating and films
Result continuities
Project
<a href="/en/project/EF16_019%2F0000754" target="_blank" >EF16_019/0000754: Nanotechnologies for Future</a><br>
Continuities
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Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Applied Surface Science
ISSN
0169-4332
e-ISSN
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Volume of the periodical
565
Issue of the periodical within the volume
1 November 2021
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
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UT code for WoS article
000681161800005
EID of the result in the Scopus database
2-s2.0-85109067333