Issue 12, 2016

Thermochemical properties of rare-earth oxyhydrides from first principles phonon calculations

Abstract

Rare-earth oxyhydrides – REHO (RE = La, Ce, Pr, Nd, Gd, Er) are among the oxyhydrides uncovered in recent years. Little is, however, known about their thermochemical properties as they are inherently prone to re-oxidation. In this contribution, we address the thermochemical properties of selected REHO from first principles phonon calculations to investigate possible trends in their formation from binary oxides and common reduction agents, and their thermal stability.

Graphical abstract: Thermochemical properties of rare-earth oxyhydrides from first principles phonon calculations

Supplementary files

Article information

Article type
Communication
Submitted
12 Dec 2015
Accepted
12 Jan 2016
First published
15 Jan 2016

RSC Adv., 2016,6, 9822-9826

Thermochemical properties of rare-earth oxyhydrides from first principles phonon calculations

X. Liu, T. S. Bjørheim and R. Haugsrud, RSC Adv., 2016, 6, 9822 DOI: 10.1039/C5RA26552E

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