A Combined First-Principles and Data-Driven Computational Framework to Analyze the Surface Structure, Composition, and Stability of Binary Alloy Catalysts

• Published in: Journal of physical chemistry. C Vol. 128; no. 40; pp. 16952 - 16964
• Main Authors: Deshmukh, Gaurav, Ghanekar, Pushkar, Greeley, Jeffrey
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 10.10.2024
• Subjects: C: Chemical and Catalytic Reactivity at Interfaces; Chemistry; Materials Science; Science & Technology - Other Topics

Pt-based bimetallic alloys are considerably more active than Pt in the oxygen reduction reaction (ORR). This increased activity has been attributed to the weakening of the adsorption of ORR intermediates due to the presence of Pt “skins.” Density functional theory (DFT) calculations have, in turn, p...