Unconventional Highly Active and Stable Oxygen Reduction Catalysts Informed by Computational Design Strategies

Ryan Jacobs; Jian Liu; Beom Tak NaBo GuanTao YangShiwoo LeeGreg HackettTom KalaposHarry AbernathyDane Morgan

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Unconventional Highly Active and Stable Oxygen Reduction Catalysts Informed by Computational Design Strategies

机译：Unconventional Highly Active and Stable Oxygen Reduction Catalysts Informed by Computational Design Strategies

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Discovering and engineering new materials with fast oxygen surface exchangekinetics and robust long-term stability is essential for the large-scale, economicallyviable commercialization of solid oxide fuel cell (SOFC) technology. Theperovskite catalyst material BaFe_(0.125)Co_(0.125)Zr_(0.75)O_3 (BFCZ75), predicted to bepromising from recent density functional theory (DFT) calculations and unconventionaldue to its extremely high Zr content and low electronic conductivity,exhibits oxygen reduction reaction surface exchange rates on par with Ba_(0.5)Sr_(0.5)Co_(0.8)Fe_(0.2)O_3 (BSCF) and excellent stability at typical operating temperatures.New composite electrodes are engineered by integrating BFCZ75 withcommercial electrode materials La_(1–x)Sr_xMnO_3 (LSM) and La_(1–x)Sr_xCoyFe_(1–y)O_3(LSCF) and achieve high performance as measured by low area specificresistance (ASR) values, with the LSCF/BFCZ75 ASR values comparable totop performing noncomposite electrode materials such as SrCo_（0.8）Sc_（0.2）O_（3–δ）,BaNb_（0.05）Fe_（0.95）O_（3–δ） and BaCo_（0.7）Fe_（0.22）Y_（0.08）O_（3–δ）. The use of BFCZ75 as a compositewith LSCF achieving low ASR values shows that BFCZ75 is highly activeand can easily integrate into existing SOFC material supply chains, loweringthe barrier for potential commercial application of new electrode materials.Finally, these findings point to a broader unexplored class of perovskite materialswith high fractions of redox inactive species (e.g., Zr, Nb, and Ta) thatmay unlock new pathways to realizing improved commercial SOFCs.

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来源
《Advanced energy materials》 |2022年第25期|2201203.1-2201203.11|共11页
作者
Ryan Jacobs; Jian Liu; Beom Tak NaBo GuanTao YangShiwoo LeeGreg HackettTom KalaposHarry AbernathyDane Morgan;
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Department of Materials Science and EngineeringUniversity of Wisconsin- MadisonMadison, WI, USA;

DOE National Energy Technology LaboratoryMorgantown, WV, USA;

DOE National Energy Technology LaboratoryMorgantown, WV, USA,Leidos Research Support TeamMorgantown, WV, USADOE National Energy Technology LaboratoryMorgantown, WV, USA;

Leidos Research Support TeamMorgantown, WV, USA;

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正文语种英语
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catalysis; density functional theory; oxygen reduction reaction; perovskites; SOFCs;

Unconventional Highly Active and Stable Oxygen Reduction Catalysts Informed by Computational Design Strategies

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