Journal article
The Stability of a Mixed-Phase Barium Cerium Iron Oxide under Reducing Conditions in the Presence of Hydrogen
Molecules (Basel, Switzerland), v 28(3), p1429
02 Feb 2023
PMID: 36771095
Featured in Collection : UN Sustainable Development Goals @ Drexel
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
0.85
Fe
0.15
O
3-δ
-BaCe
0.15
Fe
0.85
O
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 H
2
becomes thermodynamically favorable over the formation of oxygen vacancies once oxygen vacancy defects exist on the surface. Additionally, both phases of the material become more stable with respect to the dehydration or loss of oxygen with increasing concentrations of surface oxygen vacancies. Under the conditions of commercial hydrogen production (~400–1100 K), it is more thermodynamically favorable for H
2
to desorb from the BaCe
0.85
Fe
0.15
O
3-δ
phase. Examination of the atomic-scale structure indicates that the degree of coordination of surface metal atoms in this material may control the stability of the material in reducing environments.
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Details
- Title
- The Stability of a Mixed-Phase Barium Cerium Iron Oxide under Reducing Conditions in the Presence of Hydrogen
- Creators
- Benjamin Rosen - Drexel UniversityKarl Sohlberg - Drexel University
- Publication Details
- Molecules (Basel, Switzerland), v 28(3), p1429
- Publisher
- MDPI
- Grant note
- ACS-PRF #58323-ND10 / American Chemical Society Petroleum Research Fund
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000930806100001
- Scopus ID
- 2-s2.0-85147893321
- Other Identifier
- 991020063621204721
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InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Biochemistry & Molecular Biology
- Chemistry, Multidisciplinary