Oxidic structures on copper-gold alloy nanofacets

Nandha Kumar, Yonghyuk Lee, Giyeok Lee, Sangseob Lee, Taehun Lee, Su Hyun Yoo, Catherine Stampfl, Aloysius Soon, Woosun Jang

Research output: Contribution to journalArticlepeer-review

Abstract

Bimetallic alloy catalysts often display superior performance to their monometallic counterparts in numerous chemical reactions, whose reactivity and selectivity primarily depend on their surface structures and chemical compositions under reaction environments. Predicting the structure and composition of alloy surfaces under reaction conditions is still challenging. In this work, using density-functional theory with ab initio thermodynamics, we examine the surface structures of the Cu-Au alloy system under different preparation and oxidative environments. We analyze the stability of thin copper oxide layers on various substrates, ranging from clean Au(111) to Au3Cu and their mixtures, and Cu overlayer structures. Our results show that the stability of the oxide layer structures strongly depend on the atomic configurations of the substrate. We also explore the possibility of using computational surface characterization methods to capture the atomic configurations and electronic structure of different interfacial regions of these substrates. Our electronic structure analysis demonstrates that controlling the concentration of surface Cu allows one to fine tune the surface electronic structure, and modulating the growth conditions to express the desired surface oxide phase may achieve the same effect. By providing an atomic-scale account, this study aims to capture the atomic configurations and electronic structure of different interfacial regions of these complex oxidic Cu/Au nanoalloys for selective oxidation reactions.

Original languageEnglish
Article number155913
JournalApplied Surface Science
Volume613
DOIs
Publication statusPublished - 2023 Mar 15

Bibliographical note

Funding Information:
This work was supported by the National Research Foundation (NRF) of Korea funded by the Ministry of Science and ICT under the Sejong Fellowship program ( 2022R1C1C2008567 ), the Basic Science Research program ( 2020R1F1A1063070 ), and the Brain Pool program ( 2021H1D3A2A01099192 ). Computational resources have been kindly provided by the KISTI Supercomputing Center ( KSC-2022-CRE-0206 and KSC-2021-CRE-0450 ) and the Australian National Computational Infrastructure (NCI). The authors thank Y.-J. Lee for fruitful discussions.

Funding Information:
This work was supported by the National Research Foundation (NRF) of Korea funded by the Ministry of Science and ICT under the Sejong Fellowship program (2022R1C1C2008567), the Basic Science Research program (2020R1F1A1063070), and the Brain Pool program (2021H1D3A2A01099192). Computational resources have been kindly provided by the KISTI Supercomputing Center (KSC-2022-CRE-0206 and KSC-2021-CRE-0450) and the Australian National Computational Infrastructure (NCI). The authors thank Y.-J. Lee for fruitful discussions.

Publisher Copyright:
© 2022 Elsevier B.V.

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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