Pd doped CaCo Zr1-O3 perovskites for automotive emissions control

Zheng, Qinghe; Lail, Marty; Amato, Kelly; Ennis, Jonathan

doi:10.1016/j.cattod.2017.11.007

Cited by 9 publications

(14 citation statements)

References 38 publications

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“…[10,21,22] We have previously reported outstanding low temperature (< 550 8C) redox property of our patented CaCo x Zr 1Àx O 3Àd perovskite-type oxygen storagem aterials (OSMs; in the presence of af uel during reduction steps) and their potential application as oxidation catalysts for automotive emissions abatement. [19] In the present study,w eh ave furthere xamined the thermochemicaloxygen mobility within these materials at highertemperatures (600 to 1000 8C). The present study demonstrates that by tailoring the composition of CaCo x Zr 1Àx O 3Àd perovskite through B-site doping with appropriate amount of Zr, we can optimize the oxygen storage/release capacity andt hermals tability at higher temperature that is of interestf or air-separation application.…”

mentioning

confidence: 88%

“…in which

B_{normalB}^{X}

is a B 3+ cation on B 3+ lattice position,

B_{normalB}^{^{'}}

is B 2+ cation on a B 3+ lattice position,

O_{normalO}^{X}

is a normal O 2− ion in the perovskite lattice, and

V_{normalO}^{• •}

is oxygen vacancy. Perovskites with Co at B‐sites showed high oxygen mobility, as Co exhibits stable oxidation states of both +3 and +2, allowing reversible oxygen vacancy formation . However, if

{normalC normalo}^{2 +}

was the only B‐site cation, these perovskites displayed poor thermal stability owing to the high thermal‐expansion coefficient and phase transition at certain temperature .…”

Section: Figurementioning

confidence: 99%

“…We have previously reported outstanding low temperature (<550 °C) redox property of our patented CaCo x Zr 1− x O 3− δ perovskite‐type oxygen storage materials (OSMs; in the presence of a fuel during reduction steps) and their potential application as oxidation catalysts for automotive emissions abatement . In the present study, we have further examined the thermochemical oxygen mobility within these materials at higher temperatures (600 to 1000 °C).…”

Section: Figurementioning

confidence: 99%

“…Our previous ambient powder XRD result showed that the as‐synthesized CaCo x Zr 1− x O 3− δ perovskites shared the main phase of orthorhomibic Lakargiite CaZrO 3 perovskite matrix, whereas the perovskite crystallinity increased with decreasing Co content ( x value reduced from 0.9 to 0.3) . For high temperature air separation application, information about the material's structural changes in response to thermal and atmospheric conditions is useful.…”

Section: Figurementioning

confidence: 99%

“…[10] The transition-metal B 3 + ions at B-sitesc an be reduced to B 2 + upon thermochemical reduction, whichr esults in formation of oxygen vacancies (structural defects) [18] as described in Krçger-Vink notation in Equation (2) perovskite lattice, and V O is oxygen vacancy.P erovskites with Co at B-sites showed high oxygen mobility,a sC oe xhibits stable oxidation states of both + 3a nd + 2, allowing reversible oxygen vacancy formation. [19] However, if Co 2þ was the only Bsite cation, thesep erovskites displayed poor thermals tability owing to the high thermal-expansion coefficient and phase transition at certain temperature. [20] One way to solve the trade-off between the oxygen mobility and chemical stability of perovskite materials is to add another metal ion(s) into the B-site.…”

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confidence: 99%

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CaCo_xZr_1−xO_3−δ Perovskites as Oxygen‐Selective Sorbents for Air Separation

et al. 2019

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ABO3−δ perovskites are ideal for high‐temperature thermochemical air separation for oxygen production because their oxygen nonstoichiometry δ can be varied in response to changes in temperature and oxygen partial pressure [pO2 ]. Herein, the outstanding oxygen‐sorption performance of CaCoxZr1−xO3−δ perovskites and their potential application as oxygen‐selective sorbents for air separation is reported. In situ thermal X‐ray diffraction was used to study the materials’ structural changes in response to temperature variations in air and inert atmosphere. Temperature‐programmed reduction was employed to elucidate the relationship between perovskite composition and redox property. O2 sorption performance was evaluated by isothermal analyses at various temperature and pO2 along with long‐term absorption–desorption cycle tests. The high oxygen‐sorption capacity was mainly attributed to Co at B‐site, whereas partial substitution of Co by Zr enhanced the structural crystallinity and thermal stability of the perovskite. A stable oxygen production of 2.87 wt % was observed at 900 °C during 5 min‐sorption cycles for 100 cycles.

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mentioning

confidence: 88%

“…in which

B_{normalB}^{X}

is a B 3+ cation on B 3+ lattice position,

B_{normalB}^{^{'}}

is B 2+ cation on a B 3+ lattice position,

O_{normalO}^{X}

is a normal O 2− ion in the perovskite lattice, and

V_{normalO}^{• •}

is oxygen vacancy. Perovskites with Co at B‐sites showed high oxygen mobility, as Co exhibits stable oxidation states of both +3 and +2, allowing reversible oxygen vacancy formation . However, if

{normalC normalo}^{2 +}

was the only B‐site cation, these perovskites displayed poor thermal stability owing to the high thermal‐expansion coefficient and phase transition at certain temperature .…”

Section: Figurementioning

confidence: 99%

Section: Figurementioning

confidence: 99%

Section: Figurementioning

confidence: 99%

mentioning

confidence: 99%

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CaCo_xZr_1−xO_3−δ Perovskites as Oxygen‐Selective Sorbents for Air Separation

et al. 2019

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Integrating Pd-doped perovskite catalysts with ceramic hollow fibre substrate for efficient CO oxidation

Mahyon

Tantra

et al. 2020

Journal of Environmental Chemical Engineering

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Doping Pd into perovskite catalysts helps to reduce light-off temperatures, improve thermalchemical stability and lowered catalyst cost by decreasing Platinum Group Metals (PGMs). In this study, LaFe0.7Mn0.225Pd0.075O3 (LFMPO) and LaFe0.7Co0.225Pd0.075O3 (LFCPO) were synthesised, characterized and evaluated for catalytic treatment of automotive emissions, using CO oxidation as the model reaction. Such catalysts were further incorporated inside microstructured ceramic hollow fibre substrates, and compared with a packed bed configuration by light-off temperatures. Performance evaluations suggest that, LFMPO deposited inside the hollow fibre substrate could be light up at 232 o C, which is 10 o C lower than a packed-bed counterpart with the same amount of catalyst (5 mg) and GHSV of ~5300 h -1 . While excessive incorporation of the catalyst (10 mg) generates significantly higher transfer resistance, which impairs catalytic performance of hollow fibre reactors, with CO conversion per gram of catalyst reduced from 0.01 mole g -1 to 0.0051 mole g -1 .

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WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions

Sanspeur

Heras-Domingo

Kitchin

et al. 2023

J. Chem. Inf. Model.

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This paper introduces WhereWulff, a semiautonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure and returns the optimized bulk geometry and magnetic state, including stability under reaction conditions. The stable bulk structure is the input to a surface chemistry task that enumerates surfaces up to a user-specified maximum Miller index, computes relaxed surface energies for those surfaces, and then prioritizes those for subsequent adsorption energy calculations based on their contribution to the Wulff construction shape. The workflow handles computational resource constraints such as limited wall-time as well as automated job submission and analysis. We illustrate the workflow for oxygen evolution reaction (OER) intermediates on two double perovskites. WhereWulff nearly halved the number of Density Functional Theory (DFT) calculations from ∼240 to ∼132 by prioritizing terminations, up to a maximum Miller index of 1, based on surface stability. Additionally, it automatically handled the 180 additional resubmission jobs required to successfully converge 120+ atoms systems under a 48-h wall-time cluster constraint. There are four main use cases that we envision for WhereWulff: (1) as a first-principles source of truth to validate and update a closed-loop self-sustaining materials discovery pipeline, (2) as a data generation tool, (3) as an educational tool, allowing users (e.g., experimentalists) unfamiliar with OER modeling to probe materials they might be interested in before doing further in-domain analyses, (4) and finally, as a starting point for users to extend with reactions other than the OER, as part of a collaborative software community.

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Pd doped CaCo Zr1-O3 perovskites for automotive emissions control

Cited by 9 publications

References 38 publications

CaCo_xZr_1−xO_3−δ Perovskites as Oxygen‐Selective Sorbents for Air Separation

CaCo_xZr_1−xO_3−δ Perovskites as Oxygen‐Selective Sorbents for Air Separation

Integrating Pd-doped perovskite catalysts with ceramic hollow fibre substrate for efficient CO oxidation

WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions

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Pd doped CaCo Zr1-O3 perovskites for automotive emissions control

Cited by 9 publications

References 38 publications

CaCoxZr1−xO3−δ Perovskites as Oxygen‐Selective Sorbents for Air Separation

CaCoxZr1−xO3−δ Perovskites as Oxygen‐Selective Sorbents for Air Separation

Integrating Pd-doped perovskite catalysts with ceramic hollow fibre substrate for efficient CO oxidation

WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions

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Product

Resources

About

CaCo_xZr_1−xO_3−δ Perovskites as Oxygen‐Selective Sorbents for Air Separation

CaCo_xZr_1−xO_3−δ Perovskites as Oxygen‐Selective Sorbents for Air Separation