Molecular Dynamics of Graphene-Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F19%3A00510304" target="_blank" >RIV/67985858:_____/19:00510304 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/19:43894780

Výsledek na webu

<a href="http://hdl.handle.net/11104/0301849" target="_blank" >http://hdl.handle.net/11104/0301849</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.9b07487" target="_blank" >10.1021/acs.jpcc.9b07487</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular Dynamics of Graphene-Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion.

Popis výsledku v původním jazyce

Graphene-based applications often take place in aqueous environments, and they benefit from a molecular-level understanding of aqueous salt solutions in contact with graphene surfaces under different conditions. We study the aqueous solutions of electrolytes (LiCl, NaCl, KCl, MgCl2, and CaCl2) near the interface with a graphene sheet using classical molecular simulations. In order to model the graphene-ion interactions accurately, we use the effective polarizable model of Williams et al. In order to thoroughly characterize the solution structure at the graphene surface, in addition to standard structural properties, we employ our novel intermolecular bond definition based on the spatial distribution functions, which provides numbers of water-water and water-ion intermolecular bonds per water molecule and number of water molecules per ion as functions of the distance from the graphene surface in a completely self-consistent manner. This thus allows summations of the bonds and quantitative comparisons of the bonds between different species in the solution. Our analysis shows that the interfacial structure exhibits a competition between strong water structuring, formation of ion dense adsorption layers, and strong hydrogen and ion-water bonds in the solution, what is particularly interesting are the observed charge compensation and the mutual symmetries of intermolecular bonding. Finally, we evaluate the lateral mobility of water and ions separately in the interfacial and bulk regions, showing significant reduction of the dynamics of both the water and the ions in the interfacial region compared to the bulk phase.

Název v anglickém jazyce

Molecular Dynamics of Graphene-Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion.

Popis výsledku anglicky

Graphene-based applications often take place in aqueous environments, and they benefit from a molecular-level understanding of aqueous salt solutions in contact with graphene surfaces under different conditions. We study the aqueous solutions of electrolytes (LiCl, NaCl, KCl, MgCl2, and CaCl2) near the interface with a graphene sheet using classical molecular simulations. In order to model the graphene-ion interactions accurately, we use the effective polarizable model of Williams et al. In order to thoroughly characterize the solution structure at the graphene surface, in addition to standard structural properties, we employ our novel intermolecular bond definition based on the spatial distribution functions, which provides numbers of water-water and water-ion intermolecular bonds per water molecule and number of water molecules per ion as functions of the distance from the graphene surface in a completely self-consistent manner. This thus allows summations of the bonds and quantitative comparisons of the bonds between different species in the solution. Our analysis shows that the interfacial structure exhibits a competition between strong water structuring, formation of ion dense adsorption layers, and strong hydrogen and ion-water bonds in the solution, what is particularly interesting are the observed charge compensation and the mutual symmetries of intermolecular bonding. Finally, we evaluate the lateral mobility of water and ions separately in the interfacial and bulk regions, showing significant reduction of the dynamics of both the water and the ions in the interfacial region compared to the bulk phase.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/EF17_048%2F0007411" target="_blank" >EF17_048/0007411: UniQSurf - Centrum biopovrchů a hybridních funkčních materiálů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

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

—

Svazek periodika

123

Číslo periodika v rámci svazku

43

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

18

Strana od-do

26379-26396

Kód UT WoS článku

000493865700037

EID výsledku v databázi Scopus

2-s2.0-85073874888