The Stability of a Mixed-Phase Barium Cerium Iron Oxide under Reducing Conditions in the Presence of Hydrogen.

ABSTRACT: Metal oxide perovskite materials show promise for use as hydrogen separation membranes, but metal oxides can dehydrate in the presence of hydrogen to the point of decomposition. The stability of a material in the presence of hydrogen is necessary for an effective hydrogen separation membrane. The stability of a mixed phase metal oxide perovskite (BaCe_0.85Fe_0.15O_3-δ-BaCe_0.15Fe_0.85O_3-δ) was investigated using first-principles thermodynamics calculations based on density functional theory to examine the possible reduction processes on the surface of the material. It was found that for either phase of the material, the loss of H₂ becomes thermodynamically favorable over the formation of oxygen vacancies once oxygen va

SUBMITTER: Rosen B 

PROVIDER: S-EPMC9920736 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature