A study on the stability of gold copper bimetallic clusters on the CeO2(110) surface

Chutia, Arunabhiram (2021) A study on the stability of gold copper bimetallic clusters on the CeO2(110) surface. Catalysis Communications, 162 . p. 106376. ISSN 1566-7367

Full content URL: https://doi.org/10.1016/j.catcom.2021.106376

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A study on the stability of gold copper bimetallic clusters on the CeO2(110) surface
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Abstract

The stability of AuCu, Au2Cu, AuCu2, Au2Cu2, and Au3Cu clusters on the CeO2(110) surface is related to the favourable interaction between the d and p-orbitals of these systems. On the most stable AuCu/CeO2(110) systems, two surface Ce(IV)-ions are reduced to Ce(III)-ions however, the relatively lesser stable triatomic AuCu2 cluster can reduce up to three Ce(IV)-ions. The non-interacting Au-atoms in the Au2Cu/CeO2(110) and the Au3Cu/CeO2(110) systems are found to be negatively charged. We conclude that the number of reduced Ce-ions on the CeO2(110) surface can be tuned by altering the compositions of gold-copper clusters.

Keywords:DFT, AuCu clusters, CeO2(110) surface
Subjects:F Physical Sciences > F100 Chemistry
Divisions:College of Science > School of Chemistry
ID Code:47477
Deposited On:13 Dec 2021 11:27

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