Issue 86, 2017, Issue in Progress
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RSC Advances

First-principles study of a new structure and oxidation mechanism of Pt3Zr

Yong Pan, ORCID logo *a   Shuanglun Wang,a   Linhu Jiaa  and  Xi Zhanga  

* Corresponding authors

a School of Materials Science and Engineering, Southwest Petroleum University, Chengdu 610500, China
E-mail: panyong10@mails.jlu.edu.cn
Fax: +86-028-83037406
Tel: +86-028-83037401

Abstract

Zirconia (ZrO2)–metal interfaces are interesting for solid oxide fuel cells. Although the oxidation of Pt3Zr provides a new route for the formation of ZrO2–Pt interfaces, the crystal structure of Pt3Zr remains controversial and the oxidation mechanism of Pt3Zr is unclear. To solve these problems, we use first-principles calculations to explore the crystal structure of Pt3Zr. We demonstrate a stable structure of Pt3Zr based on phonon dispersion. Importantly, two new Pt3Zr structures, Ti3Pt-type (Pm[3 with combining macron]m) and Fe3Al-type (Fm[3 with combining macron]m), are predicted. To study the oxidation mechanism, two possible doped models are considered. The calculated results show that the O atom prefers to occupy the tetrahedral interstitial site (TI) in comparison to the octahedral interstitial site (OI). We find that the oxidizing capacity of the Fe3Al-type cubic structure is stronger than that of other structures. In particular, we predict that Pt3Zr exhibits better oxidation capacity in comparison to other metals because of the strong localized hybridization between Zr and O.

Graphical abstract: First-principles study of a new structure and oxidation mechanism of Pt3Zr

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Article information

DOI
https://doi.org/10.1039/C7RA11299H
Article type
Paper
Submitted
13 Oct 2017
Accepted
25 Nov 2017
First published
30 Nov 2017
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2017,7, 54772-54778

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First-principles study of a new structure and oxidation mechanism of Pt3Zr

Y. Pan, S. Wang, L. Jia and X. Zhang, RSC Adv., 2017, 7, 54772 DOI: 10.1039/C7RA11299H

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