Dataset Information

Zirconium and Yttrium Co-Doped BaCo_0.8Zr_0.1Y_0.1O_3-δ: A New Mixed-Conducting Perovskite Oxide-Based Membrane for Efficient and Stable Oxygen Permeation.

ABSTRACT: Oxygen permeation membranes (OPMs) are regarded as promising technology for pure oxygen production. Among various materials for OPMs, perovskite oxides with mixed electron and oxygen-ion (e^-/O^2-) conducting capability have attracted particular interest because of the high O^2- conductivity and structural/compositional flexibility. However, BaCoO_3-δ-based perovskites as one of the most investigated OPMs suffer from low oxygen permeation rate and inferior structural stability in CO₂-containing atmospheres. Herein, zirconium and yttrium co-doped BaCoO_3-δ (BaCo_1-2xZr_xY_xO_3-δ, x = 0, 0.05, 0.1 and 0.15) are designed and developed for efficient and stable OPMs by stabilizing the crystal structure of BaCoO_3-δ. With the increased Zr/Y co-doping content, the crystal structural stability of doped BaCoO_3-δ is much improved although the oxygen permeation flux is slightly reduced. After optimizing the co-doping amount, BaCo_0.8Zr_0.1Y_0.1O_3-δ displays both a high rate and superior durability for oxygen permeation due to the well-balanced grain size, oxygen-ion mobility, crystal structural stability, oxygen vacancy concentration and surface exchange/bulk diffusion capability. Consequently, the BaCo_0.8Zr_0.1Y_0.1O_3-δ membrane delivers a high oxygen permeation rate of 1.3 mL min^-1 cm^-2 and relatively stable operation at 800 ∘C for 100 h. This work presents a promising co-doping strategy to boost the performance of perovskite-based OPMs, which can promote the industrial application of OPM technology.

SUBMITTER: Xu Z

PROVIDER: S-EPMC9501606 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

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Publications

Zirconium and Yttrium Co-Doped BaCo0.8Zr0.1Y0.1O3-δ: A New Mixed-Conducting Perovskite Oxide-Based Membrane for Efficient and Stable Oxygen Permeation.

Xu Zixiang Z Yu Jian J Wang Wei W

Membranes 20220825 9

Oxygen permeation membranes (OPMs) are regarded as promising technology for pure oxygen production. Among various materials for OPMs, perovskite oxides with mixed electron and oxygen-ion (e-/O2-) conducting capability have attracted particular interest because of the high O2- conductivity and structural/compositional flexibility. However, BaCoO3-δ-based perovskites as one of the most investigated OPMs suffer from low oxygen permeation rate and inferior ...[more]

PMID: 36135850

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Project description:Diazomethane (CH2N2) presents a notable hazard as a respiratory irritant, resulting in various adverse effects upon exposure. Consequently, there has been increasing concern in the field of environmental research to develop a sensor material that exhibits heightened sensitivity and conductivity for the detection and adsorption of this gas. Therefore, this study aims to provide a comprehensive analysis of the geometric structure of three systems: CH2N2@MgO (C1), CH2N2@YMgO (CY1), and CH2N2@ZrMgO (CZ1), in addition to pristine MgO nanocages. The investigation involves a theoretical analysis employing the DFT/ωB97XD method at the GenECP/6-311++G(d,p)/SDD level of theory. Notably, the examination of bond lengths within the MgO cage yielded specific values, including Mg15-O4 (1.896 Å), Mg19-O4 (1.952 Å), and Mg23-O4 (1.952 Å), thereby offering valuable insights into the structural properties and interactions with CH2N2 gas. Intriguingly, after the interaction, bond length variations were observed, with CH2N2@MgO exhibiting shorter bonds and CH2N2@YMgO showcasing longer bonds. Meanwhile, CH2N2@ZrMgO displayed shorter bonds, except for a longer bond in Mg19-O4, suggesting increased stability due to shorter bond distances. The study further investigated the electronic properties, revealing changes in the energy gap that influenced electrical conductivity and sensitivity. The energy gap increased for Zr@MgO, CH2N2@MgO, CH2N2@YMgO, and CH2N2@ZrMgO, indicating weak interactions on the MgO surface. Conversely, Y@MgO showed a decrease in energy, suggesting a strong interaction. The pure MgO surface exhibited the ability to donate and accept electrons, resulting in an energy gap of 4.799 eV. Surfaces decorated with yttrium and zirconium exhibited decreased energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), as well as decreased energy gap, indicating increased conductivity and sensitivity. Notably, Zr@MgO had the highest energy gap before CH2N2 adsorption, but C1 exhibited a significantly higher energy gap after adsorption, implying increased conductivity and sensitivity. The study also examined the density of states, demonstrating significant variations in the electronic properties of MgO and its decorated surfaces due to CH2N2 adsorption. Moreover, various analysis techniques were employed, including natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and noncovalent interaction (NCI) analysis, which provided insights into bonding, charge density, and intermolecular interactions. The findings contribute to a deeper understanding of the sensing mechanisms of CH2N2 gas on nanocage surfaces, shedding light on adsorption energy, conductivity, and recovery time. These results hold significance for gas-sensing applications and provide a basis for further exploration and development in this field.

Dataset Information

Zirconium and Yttrium Co-Doped BaCo_0.8Zr_0.1Y_0.1O_3-δ: A New Mixed-Conducting Perovskite Oxide-Based Membrane for Efficient and Stable Oxygen Permeation.

Publications

Zirconium and Yttrium Co-Doped BaCo<sub>0.8</sub>Zr<sub>0.1</sub>Y<sub>0.1</sub>O<sub>3-<i>δ</i></sub>: A New Mixed-Conducting Perovskite Oxide-Based Membrane for Efficient and Stable Oxygen Permeation.

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