186 As shown in Figure 8 h–j, AIMD simulations reveal a statistical trend wherein the O–O bond of the hydrogen peroxide molecule (the reactant) is located at a greater distance from the platinum surface under negative surface charge conditions, simulated by introducing a lithium ion in the water layer ( Figure 8 h), as compared to the positive surface charge condition simulated by introducing a fluorine anion in the water layer ( Figure 8 i).
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Electric Double Layer Effects in Electrocatalysis: Insights from Ab Initio Simulation and Hierarchical Continuum Modeling.
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the integration between the ab initio simulation and the electrochemical in situ spectroscopy technologies bridged by computational spectroscopy offered an exciting research paradigm to accurately obtain the molecular-level pictures of electrochemical EDL structures and reaction pathways, which is fairly significant to further uncover the mechanisms of various EDL effects in electrocatalysis and will attract more interest in the near future.