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.