Noncovalent Functionalization of Black Phosphorus: Free Energy Simulations vs Adsorption Experiments

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60461373:22310/24:43929986

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Noncovalent Functionalization of Black Phosphorus: Free Energy Simulations vs Adsorption Experiments

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Noncovalent Functionalization of Black Phosphorus: Free Energy Simulations vs Adsorption Experiments

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/LL2101" target="_blank" >LL2101: Příští Generace Monoelementárních 2D Materiálů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Svazek periodika

128

Číslo periodika v rámci svazku

27

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

11382-11391

Kód UT WoS článku

001255646400001

EID výsledku v databázi Scopus

2-s2.0-85197544494