Added news posts for more papers

_posts/2023-3-28-SolventAsymmetry.md

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+---
+layout: post
+title:  "Solvent impact on interfacial symmetry published in <i>J. Chem. Phys.</i>"
+description: "Solvent effects determine the sign of the charges of maximum entropy and capacitance."
+date:   2023-03-28 08:30:00 -0500
+---
+
+<p style="text-align: center;">
+<img alt="Solvent asymmetry" src="/images/news/SolventAsymmetry.jpg"/>
+</p>
+
+R. Sundararaman and K. Schwarz,
+&ldquo;Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes&rdquo;,
+<a href="https://doi.org/10.1063/5.0143307"><i>J. Chem. Phys.</i> <b>158</b>, 121102 (2023)</a>
+
+Fully harnessing electrochemical interfaces for reactions requires a detailed understanding of solvent effects in the electrochemical double layer. Predicting the significant impact of solvents 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 charge of maximum capacitance (CMC) and charge of 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.

_posts/2023-9-19-RevisedNRRscaling.md

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+---
+layout: post
+title:  "Potential-dependent NRR scaling relations published in <i>ACS Catal.</i>"
+description: "Revised NRR Scaling Relations from Potential-Dependent (GC-DFT) Calculations."
+date:   2023-09-19 08:30:00 -0500
+---
+
+<p style="text-align: center;">
+<img alt="Revised NRR scaling" src="/images/news/RevisedNRRscaling.jpg"/>
+</p>
+
+C. Tezak, N. Singstock, A. AlHerz, D. Vigil-Fowler, C. Sutton, R. Sundararaman and C. Musgrave,
+&ldquo;Revised Nitrogen Reduction Scaling Relations from Potential-Dependent Modeling of Chemical and Electrochemical Steps&rdquo;,
+<a href="https://doi.org/10.1021/acscatal.3c01978"><i>ACS Catal.</i> <b>13</b>, 12894–12903 (2023)</a>
+
+The electrochemical nitrogen reduction reaction (NRR) is a promising route to enable carbon-free ammonia production. However, this reaction is limited by the poor activity and selectivity of current catalysts. The rational design of superior NRR electrocatalysts requires a detailed mechanistic understanding of current material limitations to inform how these might be overcome. The current understanding of how scaling limits NRR on metal catalysts is predicated on a simplified reaction pathway that considers only proton-coupled electron transfer (PCET) steps. Here, we apply grand-canonical density functional theory to investigate a more comprehensive NRR mechanism that includes both electrochemical and chemical steps on 30 metal surfaces in solvent under an applied potential. We applied Φ<sub>max</sub>, a grand-canonical adaptation of the Gmax thermodynamic descriptor, to evaluate trends in catalyst activity. This approach produces a Φ<sub>max</sub> &ldquo;volcano&rdquo; diagram for NRR activity scaling on metals that qualitatively differs from the scaling relations identified when only PCET steps are considered. NH<sub>3</sub>* desorption was found to limit the NRR activity for materials at the top of the volcano and truncate the volcano’s peak at increasingly reducing potentials. These revised scaling relations may inform the rational design of superior NRR electrocatalysts. This approach is transferable to study other materials and reaction chemistries where both electrochemical and chemical steps are modeled under an applied potential.