Interplay between Ethanol Adsorption to High-Energy Sites and Clustering on Graphene and Graphite Alters the Measured Isosteric Adsorption Enthalpies
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Interplay between Ethanol Adsorption to High-Energy Sites and Clustering on Graphene and Graphite Alters the Measured Isosteric Adsorption Enthalpies
Original language description
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
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry Part C: Nanomaterials and Interfaces
ISSN
1932-7447
e-ISSN
—
Volume of the periodical
119
Issue of the periodical within the volume
35
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
20535-20543
UT code for WoS article
000360947800036
EID of the result in the Scopus database
—