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

Frontiers in Energy Research

Ryan J. Morelock¹  Zachary J. L. Bare¹  Charles B. Musgrave³  Eric N. Coker⁴  Mark A. Rodriguez⁴  James Eujin Park⁴  Andrea Ambrosini⁴  Anthony H. McDaniel⁵ 

[1] Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO, United States;Department of Chemistry, University of Colorado Boulder, Boulder, CO, United States;Renewable and Sustainable Energy Institute, University of Colorado Boulder, Boulder, CO, United States;Sandia National Laboratories, Albuquerque, NM, United States;Sandia National Laboratories, Livermore, CA, United States;

关键词: concentrated solar energy;    thermochemical water splitting;    hydrogen;    density functional theory;    perovskite;   

DOI  :  10.3389/fenrg.2021.750600

来源: DOAJ

【 摘 要 】

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 Gd0.5La0.5Co0.5Fe0.5O3 (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 (La0.6Sr0.4Co0.2Fe0.8O3 and LaFe0.75Co0.25O3) 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 Gd2-xLaxO3 was observed.

【 授权许可】

Unknown