Surface book4/13/2023 ![]() Herein, we investigate the role of CeO 2 surface orientations (100), (110), (111), (221), and (331) in enhancing catalytic activity toward various oxygen electrochemical reactions ranging from 4- and 2-electron oxygen reduction reactions (ORR) to 4-, 2- and 1-electron water oxidation reactions (WOR) using density functional theory (DFT) calculations in conjunction with the computational hydrogen electrode. It has been demonstrated that by varying the exposed planes, the catalytic performance of metallic oxides can be tuned. ![]() Computational catalysis can provide atomic level information that is critical for optimizing the next generation of electrocatalysts. Improved catalysts are critical for more environmentally friendly, and long-term oxygen electrochemical reactions.
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