Molecular dynamics of the interfacial solution structure of alkali-halide electrolytes at graphene electrodes.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F22%3A00554860" target="_blank" >RIV/67985858:_____/22:00554860 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/22:43897043

Result on the web

<a href="http://hdl.handle.net/11104/0329486" target="_blank" >http://hdl.handle.net/11104/0329486</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2022.118776" target="_blank" >10.1016/j.molliq.2022.118776</a>

Result language

angličtina

Original language name

Molecular dynamics of the interfacial solution structure of alkali-halide electrolytes at graphene electrodes.

Original language description

In this paper, we have studied structural changes in several prototypical aqueous solutions of electrolytes (NaCl, KCl, and LiCl) in contact with graphene induced by its either positive or negative electric charge, under ambient conditions. We have carried out molecular-dynamics simulations using the most accurate interaction models available. We have analysed the solution structure using an advanced analysis of the intermolecular bonding, and also standard properties such as density and charge density profiles, electrostatic potential, and screening functions. Our results show that the graphene charge has nearly no translational effect on water molecules, whereas it significantly changes their orientations, and the effect on ions’ distributions differ from solution to solution. Larger ions, whose hydration shells are weaker, are affected directly in an intuitive fashion, i.e., cations are attracted by negatively charged graphene and vice versa, whereas effects on smaller ions may vary and may be even counterintuitive, e.g., the number of chlorine anions in aqueous KCl in contact with negatively charged graphene is greater when compared to neutral graphene. The surplus of chlorine anions adsorbed on a positively charged electrode strengthens the structure of water and counterintutitively rotates the water molecules in the second layer pointing their electric dipoles preferentially to the electrode. The surplus of cations due to a negatively charged electrode is accompanied by a weakening of the water structure in the case of larger ions, whereas in the case of the lithium cation the structure is stronger due to the direct effects of the graphene charge on water molecules. Regardless of the graphene charge, the total number of intermolecular bonds connected with a single water molecule is nearly independent of the distance from the graphene surface and the same applies to the number of intermolecular bonds connected with a single ion, which means that whenever a particle loses an intermolecular bond it nearly always forms a new bond as a compensation.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

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

Name of the periodical

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

1873-3166

Volume of the periodical

353

Issue of the periodical within the volume

1 May

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

18

Pages from-to

118776

UT code for WoS article

000820347200007

EID of the result in the Scopus database

2-s2.0-85125624709