2024
DOI: 10.1021/acs.jpcc.4c01144
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Influence of Defects on Barrier Energy Formation for OOH* Intermediate in ORR on Tetragonal-ZrO2 with Adsorbed-Hydroxyl

Sara Fazeli,
Pascal Brault,
Amaël Caillard
et al.

Abstract: Accelerating the oxygen reduction reaction (ORR) is a main subject of electrocatalysis research. A key ORR step involves creating a hydroperoxyl functional group (OOH*) intermediate. This study examines the defect influence on the formation of the OOH* in a zirconia-based cathode during hydroxyl group (−OH) adsorption. Simulations on tetragonal pristine ZrO 2 (111) surfaces with introduced oxygen vacancy (t-ZrO 2−x ) and nitrogen dopant (ZrO 2−x N x ) are conducted using density functional theory (DFT). Result… Show more

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