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Publications associées (68)
Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions
Matthew Wodrich, Shubhajit Das, Rubén Laplaza Solanas
Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to ...
Amer Chemical Soc2024What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective
We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning model trained to predict faradaic efficiencies for 11 CO2 reduction reaction prod ...
ROYAL SOC CHEMISTRY2023Imaging the Heterogeneity of the Oxygen Evolution Reaction on Gold Electrodes Operando: Activity is Highly Local
Sylvie Roke, Arianna Marchioro, Igor Nahálka
Understanding the mechanism of the oxygen evolution reaction (OER), the oxidative half of electrolytic water splitting, has proven challenging. Perhaps the largest hurdle has been gaining experimental insight into the active site of the electrocatalyst use ...
2020