Sundararaman, R.
and Schwarz, K.
(2023),
Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes, Journal of Chemical Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=936201
(Accessed October 27, 2025)
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Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes
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Author(s)
Ravishankar Sundararaman,
Abstract
Fully harnessing electrochemical interfaces for reactions requires a detailed understanding of solvent effects in the electrochemical double layer. Predicting the significant impact of solvent on entropic and electronic properties of electrochemical interfaces has remained an open challenge of computational electrochemistry. Using molecular dynamics simulations of silver-water and silver-acetonitrile interfaces, we show that switching the solvent changes the signs for both the charges of maximum capacitance (CMC) and maximum entropy (CME). Contrasting the capacitance and CME behavior of these two interfaces, we demonstrate that the preferred orientation of the solvent molecule and the corresponding charge density determine the sign of the CMC and CME, and hence, the qualitatively-different charge asymmetry of the electrochemical interface.Citation
Journal of Chemical Physics
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Created March 9, 2023, Updated March 6, 2024