Understanding Electrochemical Interfaces through Comparing Experimental and Computational Charge Density-Potential Curves

Nandita Mohandas; Sumit  Bawari; Jani Shibuya; Soumya Ghosh; Jagannath  Mondal; Tharangattu Narayanan; Angel Cuesta Ciscar

doi:10.1039/D4SC00746H

Understanding Electrochemical Interfaces through Comparing Experimental and Computational Charge Density-Potential Curves

Nandita Mohandas, Sumit Bawari, Jani Shibuya, Soumya Ghosh, Jagannath Mondal, Tharangattu Narayanan, Angel Cuesta Ciscar^* (Corresponding Author)

^*Corresponding author for this work

Tata Institute of Fundamental Research

Research output: Contribution to journal › Article › peer-review

Abstract

Electrode-electrolyte interfaces play a decisive role in electrochemical charge accumulation and transfer processes. Theoretical modelling of these interfaces is critical to decipher the microscopic details of such phenomena. Different force field-based molecular dynamics protocols are compared here in a view to connect calculated and experimental charge density-potential relationships. Platinum-aqueous electrolyte interfaces are taken as a model. The potential of using experimental charge density-potential curves to transform cell voltage into electrode potential in force-field molecular dynamics simulations, and the need for that purpose of developing simulation protocols that can accurately calculate the double-layer capacitance, are discussed.

Original language	English
Number of pages	18
Journal	Chemical Science
Early online date	23 Apr 2024
DOIs	https://doi.org/10.1039/D4SC00746H
Publication status	E-pub ahead of print - 23 Apr 2024

Bibliographical note

Acknowledgements
N.M., S.B., S.G., J.M. and T.N.N. acknowledge the support of the Department of Atomic
Energy, Government of India, under Project Identification No. RTI 4007. J.J.T.S and A.C.
thank the University of Aberdeen for continued support.

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title = "Understanding Electrochemical Interfaces through Comparing Experimental and Computational Charge Density-Potential Curves",

abstract = "Electrode-electrolyte interfaces play a decisive role in electrochemical charge accumulation and transfer processes. Theoretical modelling of these interfaces is critical to decipher the microscopic details of such phenomena. Different force field-based molecular dynamics protocols are compared here in a view to connect calculated and experimental charge density-potential relationships. Platinum-aqueous electrolyte interfaces are taken as a model. The potential of using experimental charge density-potential curves to transform cell voltage into electrode potential in force-field molecular dynamics simulations, and the need for that purpose of developing simulation protocols that can accurately calculate the double-layer capacitance, are discussed.",

author = "Nandita Mohandas and Sumit Bawari and Jani Shibuya and Soumya Ghosh and Jagannath Mondal and Tharangattu Narayanan and {Cuesta Ciscar}, Angel",

note = "Acknowledgements N.M., S.B., S.G., J.M. and T.N.N. acknowledge the support of the Department of Atomic Energy, Government of India, under Project Identification No. RTI 4007. J.J.T.S and A.C. thank the University of Aberdeen for continued support.",

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AU - Mohandas, Nandita

AU - Bawari, Sumit

AU - Shibuya, Jani

AU - Ghosh, Soumya

AU - Mondal, Jagannath

AU - Narayanan, Tharangattu

AU - Cuesta Ciscar, Angel

N1 - Acknowledgements N.M., S.B., S.G., J.M. and T.N.N. acknowledge the support of the Department of Atomic Energy, Government of India, under Project Identification No. RTI 4007. J.J.T.S and A.C. thank the University of Aberdeen for continued support.

PY - 2024/4/23

Y1 - 2024/4/23

N2 - Electrode-electrolyte interfaces play a decisive role in electrochemical charge accumulation and transfer processes. Theoretical modelling of these interfaces is critical to decipher the microscopic details of such phenomena. Different force field-based molecular dynamics protocols are compared here in a view to connect calculated and experimental charge density-potential relationships. Platinum-aqueous electrolyte interfaces are taken as a model. The potential of using experimental charge density-potential curves to transform cell voltage into electrode potential in force-field molecular dynamics simulations, and the need for that purpose of developing simulation protocols that can accurately calculate the double-layer capacitance, are discussed.

AB - Electrode-electrolyte interfaces play a decisive role in electrochemical charge accumulation and transfer processes. Theoretical modelling of these interfaces is critical to decipher the microscopic details of such phenomena. Different force field-based molecular dynamics protocols are compared here in a view to connect calculated and experimental charge density-potential relationships. Platinum-aqueous electrolyte interfaces are taken as a model. The potential of using experimental charge density-potential curves to transform cell voltage into electrode potential in force-field molecular dynamics simulations, and the need for that purpose of developing simulation protocols that can accurately calculate the double-layer capacitance, are discussed.

U2 - 10.1039/D4SC00746H

DO - 10.1039/D4SC00746H

M3 - Article

SN - 2041-6539

JO - Chemical Science

JF - Chemical Science

ER -

Understanding Electrochemical Interfaces through Comparing Experimental and Computational Charge Density-Potential Curves

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