Noncovalent Functionalization of Black Phosphorus: Free Energy Simulations vs Adsorption Experiments
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F24%3A10492465" target="_blank" >RIV/00216208:11320/24:10492465 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22310/24:43929986
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=T5B.rvpfeb" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=T5B.rvpfeb</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.4c02403" target="_blank" >10.1021/acs.jpcc.4c02403</a>
Alternative languages
Result language
angličtina
Original language name
Noncovalent Functionalization of Black Phosphorus: Free Energy Simulations vs Adsorption Experiments
Original language description
We investigate the adsorption behavior of various molecules on black phosphorus (BP), employing molecular dynamics (MD)-based free energy calculations in combination with experimental measurements. We find a semiquantitative agreement between experiment and theory. Our approach works best at the low concentration limit, as this allows us to neglect adsorbate-adsorbate interactions, both in solution and on the surface. We also conducted simulations at high concentrations to qualitatively estimate these effects and propose a suitable isotherm model for adsorbates. Our results highlight the impact of molecular structure, shape, polarity, and the alignment of adsorbates relative to the BP surface along with the solvent environment on adsorption. Our approach uses generally available methods and can be extended to arbitrary organic molecules and solvents, potentially allowing for a high throughput screening of candidate molecules for noncovalent functionalization of BP.
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
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/LL2101" target="_blank" >LL2101: Next Generation of 2D Monoelemental Materials</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
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 C
ISSN
1932-7447
e-ISSN
1932-7455
Volume of the periodical
128
Issue of the periodical within the volume
27
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
11382-11391
UT code for WoS article
001255646400001
EID of the result in the Scopus database
2-s2.0-85197544494