First-Principles Study of Rh Segregation in the Au–Rh(111) Alloy with Adsorbed NO, CO, or O<sub>2</sub>

First-Principles Study of Rh Segregation in the Au–Rh(111) Alloy with Adsorbed NO, CO, or O<sub>2</sub>

Adsorbate-induced surface segregation significantly influences the catalytic and electrochemical performance of bimetallic alloys. Using density functional theory (DFT), we investigated Rh segregation in Au–Rh(111) alloys under the influence of adsorbed NO, CO, or O<sub>2</sub>. The comp...

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Bibliographic Details
Main Authors: Yufeng Wen, Yanlin Yu, Huaizhang Gu, Yuexin Kang, Guoqi Zhao, Yuanxun Li, Qiuling Huang
Format: Article
Language:English
Published: MDPI AG 2025-05-01
Series:Molecules
Subjects:
first-principles calculation
adsorbate-induced surface segregation
Au–Rh(111) alloy
Online Access:https://www.mdpi.com/1420-3049/30/11/2389
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