Role of Vacancies on Electronic and Elastic Properties of RuAl2 Semiconducting Compound from First-Principles Calculations

Pan, Yong; Jin, Chao; Mao, Pengyu

doi:10.1007/s11664-017-5709-0

Cited by 9 publications

(1 citation statement)

References 29 publications

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“…[15][16][17][18] In particular, Pt is a fascinating catalyst because it effectively promotes the process of ORR. [19][20][21] Recently, the oxidation behavior of Pt 3 Zr (0001) surface was studied by the experiment and rst-principles calculations.…”

Section: -14mentioning

confidence: 99%

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

et al. 2017

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Zirconia (ZrO 2 )-metal interfaces are interesting for solid oxide fuel cells. Although the oxidation of Pt 3 Zr provides a new route for the formation of ZrO 2 -Pt interfaces, the crystal structure of Pt 3 Zr remains controversial and the oxidation mechanism of Pt 3 Zr is unclear. To solve these problems, we use firstprinciples calculations to explore the crystal structure of Pt 3 Zr. We demonstrate a stable structure of Pt 3 Zr based on phonon dispersion. Importantly, two new Pt 3 Zr structures, Ti 3 Pt-type (Pm 3m) and Fe 3 Al-type (Fm 3m), 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 Fe 3 Al-type cubic structure is stronger than that of other structures. In particular, we predict that Pt 3 Zr exhibits better oxidation capacity in comparison to other metals because of the strong localized hybridization between Zr and O.

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