Computationally Accelerated Discovery and Experimental Demonstration of Gd0.5La0.5Co0.5Fe0.5O3 for Solar Thermochemical Hydrogen Production

Park, James Eujin; Bare, Zachary J. L.; Morelock, Ryan J.; Rodriguez, Mark A.; Ambrosini, Andrea; Musgrave, Charles B.; McDaniel, Anthony H.; Coker, Eric N.

doi:10.3389/fenrg.2021.750600

Title: Computationally Accelerated Discovery and Experimental Demonstration of Gd0.5La0.5Co0.5Fe0.5O3 for Solar Thermochemical Hydrogen Production

Journal Article · Fri Oct 22 00:00:00 EDT 2021 · Frontiers in Energy Research

DOI:https://doi.org/10.3389/fenrg.2021.750600· OSTI ID:1826945

Park, James Eujin; Bare, Zachary J. L.; Morelock, Ryan J.; Rodriguez, Mark A.; Ambrosini, Andrea; Musgrave, Charles B.; McDaniel, Anthony H.; Coker, Eric N.

Solar thermochemical hydrogen (STCH) production is a promising method to generate carbon neutral fuels by splitting water utilizing metal oxide materials and concentrated solar energy. The discovery of materials with enhanced water-splitting performance is critical for STCH to play a major role in the emerging renewable energy portfolio. While perovskite materials have been the focus of many recent efforts, materials screening can be time consuming due to the myriad chemical compositions possible. This can be greatly accelerated through computationally screening materials parameters including oxygen vacancy formation energy, phase stability, and electron effective mass. In this work, the perovskite Gd _0.5 La _0.5 Co _0.5 Fe _0.5 O ₃ (GLCF), was computationally determined to be a potential water splitter, and its activity was experimentally demonstrated. During water splitting tests with a thermal reduction temperature of 1,350°C, hydrogen yields of 101 μmol/g and 141 μmol/g were obtained at re-oxidation temperatures of 850 and 1,000°C, respectively, with increasing production observed during subsequent cycles. This is a significant improvement from similar compounds studied before (La _0.6 Sr _0.4 Co _0.2 Fe _0.8 O ₃ and LaFe _0.75 Co _0.25 O ₃ ) that suffer from performance degradation with subsequent cycles. Confirmed with high temperature x-ray diffraction (HT-XRD) patterns under inert and oxidizing atmosphere, the GLCF mainly maintained its phase while some decomposition to Gd _2-x La _x O ₃ was observed.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Laboratories, SNL California

Sponsoring Organization:: USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Fuel Cell Technologies Program; National Science Foundation (NSF)

Grant/Contract Number:: NA0003525; CHEM-1800592; CBET-2016225

OSTI ID:: 1826945

Alternate ID(s):: OSTI ID: 1834130

Report Number(s):: SAND-2021-13038J; 750600

Journal Information:: Frontiers in Energy Research, Journal Name: Frontiers in Energy Research Vol. 9; ISSN 2296-598X

Publisher:: Frontiers Media SACopyright Statement

Country of Publication:: Switzerland

Language:: English

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Title: Computationally Accelerated Discovery and Experimental Demonstration of Gd0.5La0.5Co0.5Fe0.5O3 for Solar Thermochemical Hydrogen Production

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