| AVS 60th International Symposium and Exhibition | |
| Applied Surface Science | Tuesday Sessions |
| Session AS-TuM |
| Session: | Developments in Electron Spectroscopies for Non-Ideal Samples |
| Presenter: | K. Artyushkova, University of New Mexico |
| Authors: | K. Artyushkova, University of New Mexico S. Akbir, University of New Mexico B. Kiefer, New Mexico State University |
| Correspondent: | Click to Email |
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. First-principles computations can provide the missing link by predicting core-level shifts for candidate structural motifs of the catalytic sites. Here we focus on carbon supported TM-Nx (TM=Fe, Co) electrocatalysts, a class of ORR electrocatalysts that continues to attract significant attention for applications in fuel cells. Using density-functional-theory (DFT) we predict the Fe2p and N1s core level shifts for carbon embedded candidate TM-Nx (TM=Fe, Co; x=1-4) motifs. In particular we will discuss single versus multi-electron excitations, the effect of electronic relaxation in the final state approximation and provide a comparison our experimental observations.