Sulfur poisoning mechanism of LSCF cathode material in the presence of SO2: a computational and experimental study

Wang, Rui; Parent, Lucas R.; Zhong, Yu

doi:10.20517/jmi.2022.45

Title: Sulfur poisoning mechanism of LSCF cathode material in the presence of SO₂: a computational and experimental study

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Abstract

Aiming at the comprehensive understanding of the single sulfur poisoning effect and, eventually, the multiple impurities poisoning phenomena on the SOFC (Solid Oxide Fuel Cell) cathode materials, the sulfur poisoning effect on the (La_0.6Sr_0.4)_0.95Co_0.2Fe_0.8O₃ (LSCF-6428) has been investigated in the presence of 10 ppm SO₂ at 800, 900, and 1000°C, respectively, with a combined computational and experimental approach. The good agreement between the CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) simulations and the XRD (X-Ray Diffraction), SEM (Scanning Electron Microscopy), and TEM (Transmission Electron Microscopy) characterization results support the reliability of the CALPHAD approach in the SOFC field. Furthermore, comprehensive simulations were made to understand the impact of temperature, P(SO₂), P(O₂), and Sr concentration on the threshold of SrSO₄ stability. Results showed that the formation of SrSO4 is thermodynamically favored at lower temperatures, higher P(SO₂), higher P(O₂), and higher Sr concentration. Finally, comparisons were also made between LSCF-6428 and LSM20 (La_0.8Sr_0.2MnO₃) using simulations, which confirmed that LSCF-6428 is a poor sulfur-tolerant cathode, in agreement with the literature.

Authors:

Wang, Rui ^[1]; Parent, Lucas R. ^[2];

^[1]

Worcester Polytechnic Institute, MA (United States)
University of Connecticut, Storrs, CT (United States)

Publication Date:: Thu Mar 09 00:00:00 EST 2023

Research Org.:: Worcester Polytechnic Institute, MA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 2136591

Grant/Contract Number:: FE0031652

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Materials Informatics (Online)

Additional Journal Information:: Journal Name: Journal of Materials Informatics (Online); Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2770-372X

Publisher:: OAE Publishing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; LSCF cathode; CALPHAD; Sulfur poisoning; Long-term degradation; Accelerated testing

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                    Wang, Rui, Parent, Lucas R., and Zhong, Yu. Sulfur poisoning mechanism of LSCF cathode material in the presence of SO2: a computational and experimental study.  United States: N. p., 2023. 
Web.  doi:10.20517/jmi.2022.45.

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                    Wang, Rui, Parent, Lucas R., & Zhong, Yu. Sulfur poisoning mechanism of LSCF cathode material in the presence of SO2: a computational and experimental study.  United States.  https://doi.org/10.20517/jmi.2022.45

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                    Wang, Rui, Parent, Lucas R., and Zhong, Yu. Thu .  
"Sulfur poisoning mechanism of LSCF cathode material in the presence of SO2: a computational and experimental study".  United States.  https://doi.org/10.20517/jmi.2022.45.  https://www.osti.gov/servlets/purl/2136591.

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@article{osti_2136591,

  title        = {Sulfur poisoning mechanism of LSCF cathode material in the presence of SO2: a computational and experimental study},

  author       = {Wang, Rui and Parent, Lucas R. and Zhong, Yu},

  abstractNote = {Aiming at the comprehensive understanding of the single sulfur poisoning effect and, eventually, the multiple impurities poisoning phenomena on the SOFC (Solid Oxide Fuel Cell) cathode materials, the sulfur poisoning effect on the (La0.6Sr0.4)0.95Co0.2Fe0.8O3 (LSCF-6428) has been investigated in the presence of 10 ppm SO2 at 800, 900, and 1000°C, respectively, with a combined computational and experimental approach. The good agreement between the CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) simulations and the XRD (X-Ray Diffraction), SEM (Scanning Electron Microscopy), and TEM (Transmission Electron Microscopy) characterization results support the reliability of the CALPHAD approach in the SOFC field. Furthermore, comprehensive simulations were made to understand the impact of temperature, P(SO2), P(O2), and Sr concentration on the threshold of SrSO4 stability. Results showed that the formation of SrSO4 is thermodynamically favored at lower temperatures, higher P(SO2), higher P(O2), and higher Sr concentration. Finally, comparisons were also made between LSCF-6428 and LSM20 (La0.8Sr0.2MnO3) using simulations, which confirmed that LSCF-6428 is a poor sulfur-tolerant cathode, in agreement with the literature.},

  doi          = {10.20517/jmi.2022.45},

  journal      = {Journal of Materials Informatics (Online)},

  number       = 1,

  volume       = 3,

  place        = {United States},

  year         = {Thu Mar 09 00:00:00 EST 2023},

  month        = {Thu Mar 09 00:00:00 EST 2023}

}

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Title: Sulfur poisoning mechanism of LSCF cathode material in the presence of SO2: a computational and experimental study

Abstract

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Title: Sulfur poisoning mechanism of LSCF cathode material in the presence of SO₂: a computational and experimental study