First-Principles Study on Periodic Pt<sub>2</sub>Fe Alloy Surface Models for Highly Efficient CO Poisoning Resistance

First-Principles Study on Periodic Pt<sub>2</sub>Fe Alloy Surface Models for Highly Efficient CO Poisoning Resistance

Surface and sub-surface atomic configurations are critical for catalysis as they host the active sites governing electrochemical processes. This study employs density functional theory (DFT) calculations and Monte Carlo simulations combined with the cluster-expansion approach to investigate atom dis...

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Bibliographic Details
Main Authors: Junmei Wang, Qingkun Tian, Harry E. Ruda, Li Chen, Maoyou Yang, Yujun Song
Format: Article
Language:English
Published: MDPI AG 2025-08-01
Series:Nanomaterials
Subjects:
Pt<sub>2</sub>Fe alloy
low Pt contents
anti-CO poisoning
defects
d-band center
Online Access:https://www.mdpi.com/2079-4991/15/15/1185
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