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In electrochemistry, reactions and charge-transfer are to a large extentdetermined by the atomistic structure of the solid-liquid interface. Yet due tothe presence of the liquid electrolyte, many surface-science methods cannot beapplied here. Hence, the exact microscopic structure that is present underoperating conditions often remains unknown. Reflection anisotropy spectroscopy(RAS) is one of the few techniques that allow for an in operando investigationof the structure of solid-liquid interfaces. However, an interpretation of RASdata on the atomistic scale can only be obtained by comparison to computationalspectroscopy. While the number of computational RAS studies related toelectrochemical systems is currently still limited, those studies so far havenot taken into account the dynamic nature of the solid-liquid interface. Inthis work, we investigate the temporal evolution of the spectroscopic responseof the Au(110) missing row reconstruction in contact with water by combining abinitio molecular dynamics with computational spectroscopy. Our results showsignificant changes in the time evolution of the RA spectra, in particularproviding an explanation for the typically observed differences in intensitywhen comparing theory and experiment. Moreover, these findings point to theimportance of structural surface/interface variability while at the same timeemphasising the potential of RAS for probing these dynamic interfaces.

The relevance of structural variability in the time-domain for computational reflection anisotropy spectroscopy at solid-liquid interfaces