Interplay between Ethanol Adsorption to High-Energy Sites and Clustering on Graphene and Graphite Alters the Measured Isosteric Adsorption Enthalpies

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33156024" target="_blank" >RIV/61989592:15310/15:33156024 - isvavai.cz</a>

Výsledek na webu

<a href="http://pubs.acs.org/doi/full/10.1021/acs.jpcc.5b06755" target="_blank" >http://pubs.acs.org/doi/full/10.1021/acs.jpcc.5b06755</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.5b06755" target="_blank" >10.1021/acs.jpcc.5b06755</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interplay between Ethanol Adsorption to High-Energy Sites and Clustering on Graphene and Graphite Alters the Measured Isosteric Adsorption Enthalpies

Popis výsledku v původním jazyce

We present a combined experimental and theoretical study aimed at understanding the behavior of polar probe ethanol on graphene and graphite hydrophobic surfaces. We measured isosteric adsorption enthalpies and entropies by inverse gas chromatography forcoverages ranging from 0.1 to 20%. The adsorption enthalpies were found to vary with surface coverage and differed considerably between the materials at low coverage. However, they approached the same adsorption enthalpy value of -12.0 +/- 0.4 kcal/molfor T centered at 303-393 K and coverages above 5%. We explained the observed behavior using molecular dynamics simulations by employing empirical force-field and density functional theory calculations on two graphene models: circumcoronene and infinitegraphene. The simulations showed that various hydrogen-bonded ethanol clusters formed spontaneously from isolated ethanol molecules on graphene and provided a distribution of cluster sizes. Nonlocal density functional theory was used to c

Název v anglickém jazyce

Interplay between Ethanol Adsorption to High-Energy Sites and Clustering on Graphene and Graphite Alters the Measured Isosteric Adsorption Enthalpies

Popis výsledku anglicky

We present a combined experimental and theoretical study aimed at understanding the behavior of polar probe ethanol on graphene and graphite hydrophobic surfaces. We measured isosteric adsorption enthalpies and entropies by inverse gas chromatography forcoverages ranging from 0.1 to 20%. The adsorption enthalpies were found to vary with surface coverage and differed considerably between the materials at low coverage. However, they approached the same adsorption enthalpy value of -12.0 +/- 0.4 kcal/molfor T centered at 303-393 K and coverages above 5%. We explained the observed behavior using molecular dynamics simulations by employing empirical force-field and density functional theory calculations on two graphene models: circumcoronene and infinitegraphene. The simulations showed that various hydrogen-bonded ethanol clusters formed spontaneously from isolated ethanol molecules on graphene and provided a distribution of cluster sizes. Nonlocal density functional theory was used to c

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry Part C: Nanomaterials and Interfaces

ISSN

1932-7447

e-ISSN

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Svazek periodika

119

Číslo periodika v rámci svazku

35

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

20535-20543

Kód UT WoS článku

000360947800036

EID výsledku v databázi Scopus

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