Material interfaces of relevance to energy conversion both in devices and in nature are often buried between two or more condensed phases and therefore beyond the realms of traditional surface science. With the growth in development of X-ray spectroscopic techniques that can feasibly explore such interfaces, the challenge is set for theoretical methods to provide much-needed interpretation of such measurements. Mainly due to the complex thermodynamic nature of buried interfaces and their tendency to deviate quite strongly from the properties of their contributing bulk phases, these systems present significant challenges for theoretical modeling. In particular, due to the atom-specific nature of X-ray spectroscopy, we require models consistent with multiple length scales that are trully extend from the nanoscale down to the molecular level and which also demand both a dynamic and electronic description of matter. Here, we outline approaches to model X-ray spectra using density functional theory, molecular dynamics, and continuum modeling of the interface and its speciation. Particular successes of our approach will be outlined for electrified interfaces, of relevance to electrochemistry, corrosion, batteries, etc. using both ambient pressure XPS and X-ray absorption spectroscopy.<br/>

Theoretical approaches for the interpretation of X-ray spectroscopy of buried interfaces

2019 Fall National Meeting

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