Issue 3, 2023

Capturing charge and size effects of ions at the graphene–electrolyte interface using polarizable force field simulations

Abstract

We present a systematic investigation capturing the charge and size effects of ions interacting with a graphene surface using polarizable simulations. Our results utilizing the Drude polarizable force field (FF) for ions, water and graphene surfaces, show that the graphene parameters previously developed by us are able to accurately capture the dynamics at the electrolyte–graphene interface. For monovalent ions, with increasing size, the solvation shell plays a crucial role in controlling the ion–graphene interactions. Smaller monovalent ions directly interact with the graphene surface, while larger ions interact with the graphene surface via a well-formed solvation shell. For divalent ions, both interaction modes are observed. For the anion Cl, we observe direct interaction between the ions and the graphene surface. The anion–graphene interactions are strongly driven by the polarizability of the graphene surface. These effects are not captured in the absence of polarization by additive FF simulations. The present study underlines the importance of polarizability in capturing the interfacial phenomenon at the solid–solute interface.

Graphical abstract: Capturing charge and size effects of ions at the graphene–electrolyte interface using polarizable force field simulations

Supplementary files

Article information

Article type
Paper
Submitted
21 Okt. 2022
Accepted
27 Dec. 2022
First published
10 Janv. 2023
This article is Open Access
Creative Commons BY-NC license

Nanoscale Adv., 2023,5, 796-804

Capturing charge and size effects of ions at the graphene–electrolyte interface using polarizable force field simulations

H. H., R. Mewada and S. S. Mallajosyula, Nanoscale Adv., 2023, 5, 796 DOI: 10.1039/D2NA00733A

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