Role of lattice oxygen and oxygen vacancy sites in platinum group metal catalysts supported on Sr3Fe2O7−δ for NO-selective reduction

Beppu, Kosuke; Hosokawa, Saburo; Asakura, Hiroyuki; Teramura, Kentaro; Tanaka, Tsunehiro

doi:10.1039/c7cy01861d

“…[21][22][23] The oxygen vacancy formation energy, Evac, of perovskites is a multi-purpose descriptor that is extensively used for estimating the stability of compounds and their applicationspecific behaviors. 6,22,24,25 In recent studies, Evac is used as a performance descriptor for highly diverse chemical reactions including, carbon dioxide reduction 3,26,27 , hydrogen evolution 6,28,29 , nitrous oxide reduction 6,30 , volatile organic compound oxidation 3,6 , oxygen reduction 3,6,29,31,32 , and in addition to all these, for oxygen ion diffusion through materials. 24,33 The catalytic behavior and oxygen permeation performance of perovskites are influenced by the presence of oxygen atom vacancies in their structures.…”

Section: Toc Graphicsmentioning

confidence: 99%

High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes

Tezsevin

¹

,

Sanden²,

Er³

2021

Preprint

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It is a present-day challenge to design and develop oxygen permeable solid oxide fuel cell (SOFC) electrode and electrolyte materials that operate at low temperatures. Herein, by performing high-throughput density functional theory (HT-DFT) calculations, oxygen vacancy formation energy, Evac, data for a pool of all-inorganic ABO3 and AI0.5AII0.5BO3 cubic perovskites is generated. Using Evac data of perovskites, the area-specific resistance (ASR) data, which is related to both oxygen reduction reaction activity and selective oxygen ion conductivity of materials, is calculated. Screening a total of 270 chemical compositions, 31 perovskites are identified as candidates with properties that are in between state-of-the-art SOFC cathode and oxygen permeation components. In addition, an intuitive approach to estimate Evac and ASR data of complex perovskites solely by using the easy-to-access data of simple perovskites is shown, which is expected to boost future explorations on perovskite material search space for genuinely diverse energy applications.

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“…[21][22][23] The oxygen vacancy formation energy, Evac, of perovskites is a multi-purpose 4 descriptor that is extensively used for estimating the stability of compounds and their applicationspecific behaviors. 6,22,24,25 In recent studies, Evac is used as a performance descriptor for highly diverse chemical reactions including, carbon dioxide reduction 3,26,27 , hydrogen evolution 6,28,29 , nitrous oxide reduction 6,30 , volatile organic compound oxidation 3,6 , oxygen reduction 3,6,29,31,32 , and in addition to all these, for oxygen ion diffusion through materials. 24,33 The catalytic behavior and oxygen permeation performance of perovskites are influenced by the presence of oxygen atom vacancies in their structures.…”

Section: Toc Graphicsmentioning

confidence: 99%

High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes

Tezsevin

¹

,

Sanden²,

Er³

2021

Preprint

0

View full text Add to dashboard Cite

It is a present-day challenge to design and develop oxygen permeable solid oxide fuel cell (SOFC) electrode and electrolyte materials that operate at low temperatures. Herein, by performing high-throughput density functional theory (HT-DFT) calculations, oxygen vacancy formation energy, Evac, data for a pool of all-inorganic ABO3 and AI0.5AII0.5BO3 cubic perovskites is generated. Using Evac data of perovskites, the area-specific resistance (ASR) data, which is related to both oxygen reduction reaction activity and selective oxygen ion conductivity of materials, is calculated. Screening a total of 270 chemical compositions, 31 perovskites are identified as candidates with properties that are in between state-of-the-art SOFC cathode and oxygen permeation components. In addition, an intuitive approach to estimate Evac and ASR data of complex perovskites solely by using the easy-to-access data of simple perovskites is shown, which is expected to boost future explorations on perovskite material search space for genuinely diverse energy applications.

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“…For example, Kang et al reported a Ni–Cu alloy supported on the Mg–Al mixed metal oxide, and the Ni 0.3 Cu 0.2 /2MgO·1/2MgAl 2 O 4 catalyst showed high catalytic activity, especially for HC oxidation in a reducing atmosphere . In addition, our group reported the application of perovskite-based metal oxides such as Sr 3 Fe 2 O 7−δ with topotactic properties for use as automobile exhaust catalysts. − In these examples, lattice oxygen plays an active role in the reduction of NO and the oxidation of HCs and CO via the so-called Mars–van Krevelen mechanism. Thus, metal oxides, single metal sites, and metallic catalysts might also function via a similar mechanism at their surfaces.…”

Section: Introductionmentioning

confidence: 99%

Fe-Modified CuNi Alloy Catalyst as a Nonprecious Metal Catalyst for Three-Way Catalysis

Asakura

¹

,

Kirihara

²

,

Fujita

³

et al. 2020

Ind. Eng. Chem. Res.

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In this study, we explored the feasibility of using base metal catalysts for three-way catalysis. The catalysts contain up to three base metals that were chosen to replace or reduce use of platinum group metals (Rh, Pd, and Pt). The aim was to develop catalysts with high activities at low temperatures having robustness against oxygen concentration fluctuations. Various base metal catalysts supported on alumina [10 wt % X/Al2O3 (X = Fe, Co, Ni, or Cu), 10 wt % CuY/Al2O3 (Y = Mn, Fe, Co, or Ni; Cu/Y = 1:1 in atomic ratio), and 10 wt % CuNi–5 wt % Z/Al2O3 (Z = Mn, Fe, or Co; Cu/Ni = 1:1 in atomic ratio)] were tested by temperature-programmed reaction in NO–CO–C3H6–O2 flow and under fluctuating oxygen concentration conditions. We found that the rate of reduction of NO over the 10 wt % CuNi–5 wt % Fe/Al2O3 catalyst in the low-temperature region was comparable to that of 1 wt % Pt/Al2O3, and this catalyst was also tolerant to oxidative conditions to some extent. Ex situ characterization of the catalysts before and after the three-way catalytic reaction was carried out via powder X-ray diffraction, X-ray absorption spectroscopy, scanning transmission electron microscopy with an energy-dispersive X-ray spectrometer, and in situ diffuse reflectance infrared Fourier transform measurements and revealed that the presence of Fe species resulted in the significantly improved oxidation of C3H6 and, thus, an increased rate of reduction of NO.

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Role of lattice oxygen and oxygen vacancy sites in platinum group metal catalysts supported on Sr₃Fe₂O_7−δ for NO-selective reduction

Abstract: The lattice oxygen in PGM/Sr3Fe2O7−δ contributes to the oxidation of CO and C3H6 and the oxygen vacancy sites can play a role in NO reduction.

Cited by 32 publications

References 37 publications

High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes

High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes

High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes

Fe-Modified CuNi Alloy Catalyst as a Nonprecious Metal Catalyst for Three-Way Catalysis

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