2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session

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Author: Haile, Asnake - Assosa University

Title: The role of nitrogen and sulfur dual coordination of cobalt in Co-N4−xSx/C single atom catalysts in the oxygen reduction reaction

Abstract: Single-atom catalysts (SACs) have been considered as a potential candidate for fuel cell application due to the fact that they exhibit good oxygen reduction reaction (ORR) activity. In this study, the ORR catalytic activity of sulfur-doped Co-N4/C catalysts, denoted as Co-N4−xSx/C (x = 0–4), is systematically studied via density functional theory calculations. The interaction of the ORR intermediates (*OOH, *O and *OH) with catalysts and the thermodynamics of the ORR process are also taken into account. In addition, electronic structure analysis is employed to investigate the source of the ORR activity, which will help to design promising ORR catalysts with high efficiency at a reasonable price.

Other authors: Heine Anton Hansen, Denmark Technical University, Yedilfana Setarge Mekonnen, Addis Ababa University, and Weldegebriel Yohannes, Addis Ababa University