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The Effect of Electronic Relaxation on the First­Principles Prediction of XPS Spectra

Proceedings article published in 2013 by Kateryna Artyushkova, Sadia Kabir, Boris Kiefer
This paper is available in a repository.
This paper is available in a repository.

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Preprint: policy unknown
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Postprint: policy unknown
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Abstract

Catalysts find use in many scientific and engineering applications. One of the recurring themes in this context is the quest for the design of suitable catalysts with improved performance. A prerequisite for the rational design is the identification of the nature of the catalytic site(s). XPS is a widely used experimental technique for this purpose. However, the unique identification of structural motifs from XPS observations remains challenging. First­principles computations can provide the missing link by predicting core­level shifts for candidate structural motifs of the catalytic sites. Here we focus on carbon supported TM­Nx (TM=Fe, Co) electrocatalysts, a class of ORR electrocatalysts that continues to attract significant attention for applications in fuel cells. Using density­functional­theory (DFT) we predict the Fe2p and N1s core level shifts for carbon embedded candidate TM­Nx (TM=Fe, Co; x=1­4) motifs. In particular we will discuss single versus multi­electron excitations, the effect of electronic relaxation in the final state approximation and provide a comparison our experimental observations.