Molecular-level understanding of complex chemical interactions and targeted conversions occurring at heterogenous electrode-electrolyte interfaces (EEIs) is crucial to the development of efficient and stable energy conversion/storage; electrochemical separation/purification; electrochemical corrosion mitigation; and electrosynthesis technologies. Advanced and innovative characterization approaches have been developed over recent decades, both experimental (such as including x-ray, neutron, nuclear-magnetic resonance, force microscopy, photon, and light spectroscopies) and theoretical methods (such as density functional theory calculations, ab initio molecular dynamics simulations, and machine learning techniques). Despite these advancements, establishing consistent structure-function correlations for specific events occurring at EEIs is still hindered by limited lateral spatial and chemical resolution and discrepancies between realistic and idealized laboratory systems.
The fundamental challenge to achieving direct correlations between theoretical predictions and experimental observations is the myriad of intertwined reaction pathways taking place at real world EEIs compared to the limited complexity that can be incorporated into theoretical calculations. This complexity of intertwined interfacial reactions hinders deeper understanding of various critical processes such as ion ad/desorption, (de)solvation, and charge transfer. Preparing precisely defined EEIs by simplifying the heterogeneity of the interface and visualizing the reactivity of individual components using advanced single entity characterization techniques is a new field of interfacial science. A critical review of this emerging field of interfacial science that highlights the current state-of-the-art and future opportunities is needed and will attract attention from the broader scientific community.
We welcome submission of Original Research, Review, Mini Review, and Perspective articles focused on emerging in situ, operando, and other novel techniques including:
• The visualization of molecular events at different time (time-zero to longer times including ultrafast time scales) and length scales (laterally, away from electrode surface) of EEIs related to various electrochemical technologies
• Experimental methods that may include, but not limited to, synchrotron x-ray and neutron-based spectroscopy, electron microscopy, infrared and Raman spectroscopies
• Computational methods that may include, but not limited to density functional theory (DFT), molecular dynamics (MD) simulations, and Monte Carlo simulations, machine learning and artificial intelligence with traditional computational chemistry methods
For Electrochemical technologies, including but not limited to, batteries, fuel cells, separations, corrosion, sensors.
Keywords:
In situ and operando spectroscopy and microscopy, electrode-electrolyte interface, x-ray and neutron-based spectroscopy, infrared and Raman spectroscopy, nuclear magnetic resonance spectroscopy, Density functional theory (DFT)
Important Note:
All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.
Molecular-level understanding of complex chemical interactions and targeted conversions occurring at heterogenous electrode-electrolyte interfaces (EEIs) is crucial to the development of efficient and stable energy conversion/storage; electrochemical separation/purification; electrochemical corrosion mitigation; and electrosynthesis technologies. Advanced and innovative characterization approaches have been developed over recent decades, both experimental (such as including x-ray, neutron, nuclear-magnetic resonance, force microscopy, photon, and light spectroscopies) and theoretical methods (such as density functional theory calculations, ab initio molecular dynamics simulations, and machine learning techniques). Despite these advancements, establishing consistent structure-function correlations for specific events occurring at EEIs is still hindered by limited lateral spatial and chemical resolution and discrepancies between realistic and idealized laboratory systems.
The fundamental challenge to achieving direct correlations between theoretical predictions and experimental observations is the myriad of intertwined reaction pathways taking place at real world EEIs compared to the limited complexity that can be incorporated into theoretical calculations. This complexity of intertwined interfacial reactions hinders deeper understanding of various critical processes such as ion ad/desorption, (de)solvation, and charge transfer. Preparing precisely defined EEIs by simplifying the heterogeneity of the interface and visualizing the reactivity of individual components using advanced single entity characterization techniques is a new field of interfacial science. A critical review of this emerging field of interfacial science that highlights the current state-of-the-art and future opportunities is needed and will attract attention from the broader scientific community.
We welcome submission of Original Research, Review, Mini Review, and Perspective articles focused on emerging in situ, operando, and other novel techniques including:
• The visualization of molecular events at different time (time-zero to longer times including ultrafast time scales) and length scales (laterally, away from electrode surface) of EEIs related to various electrochemical technologies
• Experimental methods that may include, but not limited to, synchrotron x-ray and neutron-based spectroscopy, electron microscopy, infrared and Raman spectroscopies
• Computational methods that may include, but not limited to density functional theory (DFT), molecular dynamics (MD) simulations, and Monte Carlo simulations, machine learning and artificial intelligence with traditional computational chemistry methods
For Electrochemical technologies, including but not limited to, batteries, fuel cells, separations, corrosion, sensors.
Keywords:
In situ and operando spectroscopy and microscopy, electrode-electrolyte interface, x-ray and neutron-based spectroscopy, infrared and Raman spectroscopy, nuclear magnetic resonance spectroscopy, Density functional theory (DFT)
Important Note:
All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.