Solid-liquid interfaces are at the heart of a wide array of electrochemical technologies such as batteries, supercapacitors, fuel cells, electroactuators, and dye-sensitized solar cells. To optimize these technologies, the interactions of the charged electrodes and the ions from the surrounding electrolyte need to be understood at the molecular level. While existing quantum-mechanical models are applicable to either the electrolyte or the electrode in isolation, their combination remains challenging using available computational approaches. This presentation will highlight progress in the quantum-continuum modeling of solid-liquid interfaces. The focus will be on the storage of energy in electrochemical capacitors and the production of chemical fuels in photoelectrochemical reactors. We will describe the use of embedded quantum-mechanical techniques and large-scale finite-temperature sampling to elucidate pseudocapacitive energy storage at ruthenia electrodes [1] and interfacial electrification at silicon photoelectrodes in realistic aqueous media [2].

Large-scale simulations of solid-liquid interfaces under realistic electrochemical conditions for energy conversion and storage

255th National Meeting (2018)

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