Issue 5, 2017

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

Abstract

The electronic structure of the oxide-supported nanoclusters based on metal–support interactions including charge and spin reorganization plays a crucial role in the catalytic activity at the interface region. In this work, by using density functional theory periodic calculations, we theoretically investigated the stability, nucleation and electronic properties of cobalt clusters Con (n = 1–5) supported on γ-Al2O3 surfaces including dehydrated (100) and hydrated (110) surfaces. In Con/γ-Al2O3(100) (n = 1–5) and Con/γ-Al2O3(110) (n = 1 and 2), the Con clusters prefer to adsorb on the surface. However, for Con/γ-Al2O3(110) (n = 3–5), the Con clusters bind to surface hydroxyl groups directly. Our results revealed that due to the metal–support interaction, small Co clusters strongly adsorb onto the surfaces. Nucleation energy disclosed that the critical cluster sizes are 4 and 3 for the dehydrated (100) and hydrated (110) surfaces, respectively, suggesting that the presence of γ-Al2O3 surfaces remarkably affects and even prevents the sintering process of small Co clusters. More importantly, the charge analysis showed that both metal cluster and support play important roles in the charge state of clusters.

Graphical abstract: Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

Supplementary files

Article information

Article type
Paper
Submitted
04 Oct 2016
Accepted
26 Dec 2016
First published
04 Jan 2017

Phys. Chem. Chem. Phys., 2017,19, 3679-3687

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

T. Yang and M. Ehara, Phys. Chem. Chem. Phys., 2017, 19, 3679 DOI: 10.1039/C6CP06785A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements