Pd Single-Atom Sites on the Surface of PdAu Nanoparticles: A DFT-Based Topological Search for Suitable Compositions

Pd Single-Atom Sites on the Surface of PdAu Nanoparticles: A DFT-Based Topological Search for Suitable Compositions

Structure of model bimetallic PdAu nanoparticles is analyzed aiming to find Pd:Au ratios optimal for existence of Pd1 single-atom surface sites inside outer Au atomic shell. The analysis is performed using density-functional theory (DFT) calculations and topological approach based on DFT-parameteriz...

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Bibliographic Details
Main Authors: Mikhail Mamatkulov, Ilya V. Yudanov, Andrey V. Bukhtiyarov, Konstantin M. Neyman
Format: Article
Language:English
Published: MDPI AG 2021-01-01
Series:Nanomaterials
Subjects:
bimetallic nanoparticles
chemical ordering
density functional calculations
single-atom alloy catalysts
Online Access:https://www.mdpi.com/2079-4991/11/1/122

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https://www.mdpi.com/2079-4991/11/1/122

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