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check (again) guide for authors
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pierre-24 committed Sep 19, 2024
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Expand Up @@ -133,7 +133,7 @@ \section{Introduction}
\label{fig:families}
\end{figure}

\section{Theory}\label{sec:theory}
\section{Theory \added{and calculations}}\label{sec:theory}

\subsection{Redox potentials in solution}

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It was, however, not possible to correlate the impact of the substitution on the formation of ion-pairs, but it was noticed that the favorable interactions between \ce{N-} and \ce{C+} was systematically hampered by the nitroxyl in an axial position in P6O. Altogether, this second part provides better understanding of the interaction between nitroxides and electrolytes, again helping in designing improved devices..

Finally, a comparison with the experiment has been performed. It results in an excellent correlation, but the impact of the corrections presented above is small in the solvents considered here (water and acetonitrile) and with the concentrations of electrolytes used experimentally. It would be valuable to compare redox potentials measured \replaced{in other solvents, either}{under different conditions, such as in} less polar solvents or ionic liquids. Experimental redox potentials for other nitroxides in battery-relevant environments have already been reported in the literature \cite{bergnerTEMPOMobileCatalyst2014,tkachevaTEMPOIonicLiquidsRedox2020}. Another factor that should be investigated is the temperature, which would affect both the DH correction (through $\kappa$, Eq.~\eqref{eq:kappa2}) and the complexation equilibrium constant (though the entropic contribution). For example, conventional lithium-ion batteries can operate up to \SI{60}{\degreeCelsius} \cite{maTemperatureEffectThermal2018}, and ionic liquids are stable over extended temperature ranges \cite{tkachevaTEMPOIonicLiquidsRedox2020}. The modification of the dielectric constant of the solution with increasing electrolyte concentration \cite{kontogeorgisDebyeHuckelTheoryIts2018, silvaTrueHuckelEquation2022}, is another point that should be considered in future studies.

\section*{CRediT authorship contribution statement}

\added{\textbf{Pierre Beaujean:} Conceptualization, Methodology, Software, Validation, Formal analysis, Investigation, Data Curation, Writing - Original Draft, Writing - Review \& Editing, Visualization.}

\section*{Notes}
The author declare no competing financial interest.
\section*{Declaration of competing interest}

\replaced{The author declares that he has no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper}{The author declare no competing financial interest}.

\section*{Acknowledgements}
P.B. thanks Prof. B. Champagne for fruitful discussions, and is grateful to the Excellence of Science (EOS) programme ECOBAT (EOS No. 40007515) for funding this research.
P.B. thanks Prof. B. Champagne for fruitful discussions\replaced{. This work was supported by}{ and is grateful to} the Excellence of Science (EOS) programme ECOBAT (EOS No. 40007515) \deleted{for funding this research}.
The calculations were performed on: \begin{inparaenum}[(i)]
\item the computers of the Consortium des \'{E}quipements de Calcul Intensif (C\'{E}CI, \url{http://www.ceci-hpc.be}) and particularly those of the Technological Platform of High-Performance Computing, for which the author gratefully acknowledge the financial support of the F.R.S-FNRS, of the Walloon Region, and of the University of Namur (Conventions No. 2.5020.11, U.G006.15, U.G018.19, U.G011.22, 1610468, and RW/GEQ2016), and
\item on Lucia, the Tier-1 supercomputer of the Walloon Region, infrastructure funded by the Walloon Region (grant agreement No. 1910247).
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