Understanding interfacial structure and preferential adsorption in mixed alkali-halide electrolytes at graphene oxide electrodes by constant potential molecular dynamics simulations

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F25%3A00616476" target="_blank" >RIV/67985858:_____/25:00616476 - isvavai.cz</a>

Alternative codes found

RIV/60076658:12310/25:43911224

Result on the web

<a href="https://www.sciencedirect.com/science/article/pii/S0167732225002375?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732225002375?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2025.127078" target="_blank" >10.1016/j.molliq.2025.127078</a>

Result language

angličtina

Original language name

Understanding interfacial structure and preferential adsorption in mixed alkali-halide electrolytes at graphene oxide electrodes by constant potential molecular dynamics simulations

Original language description

Graphene oxide (GO) is a promising material that finds use in electrochemical applications. Therefore, understanding the microscopic behavior of electrolytes in contact with GO electrodes is important. In this work, we focus on a detailed description and explanation of the structure, adsorption behavior, and self-diffusion of aqueous solutions of single-salt and mixed-cation alkali metal chlorides in the vicinity of hydroxylated GO electrodes under normal thermodynamic conditions and varying interelectrode voltages. We performed molecular dynamics simulations of the solutions constrained between planar GO electrodes using the constant potential method. We analyzed several structural properties, including prfiles of atomic density, charge density,ncharacteristics of the network of non-covalent bonds, and in-plane and transverse self-diffusion, all as functions of the distance from the GO surface. We discuss and explain the behavior of all these properties in detail as a result of three driving forces: (i) the direct electrode-solution interactions, (ii) the tendency of the solutions to saturate the network of non-covalent bonds, and (iii) the tendency of the system to suppress local charge accumulationnin any region larger than typical interparticle distances. The existence of hydroxyl groups here greatly enhances the direct electrode-solution interactions, causing qualitative differences in the structure, including a different arrangement of the adsorption layers of ions in comparison to the solutions at graphene electrodes.

Czech name

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Czech description

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Type

J_SC - Article in a specialist periodical, which is included in the SCOPUS database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA21-27338S" target="_blank" >GA21-27338S: Capacitive Deionisation: Insights from Molecular Modelling</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2025

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

424

Issue of the periodical within the volume

15 April

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

14

Pages from-to

127078

UT code for WoS article

—

EID of the result in the Scopus database

2-s2.0-85216895946