High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications

• DOI: 10.1021/acs.chemmater.6b01182
• Publication Date: 2016-06-20T20:13:44Z
• Authors: Antoine A. Emery; James E. Saal; Scott Kirklin; Vinay I. Hegde; Chris Wolverton
• Keywords: Chemical Stability

The use of hydrogen as fuel is a promising avenue to aid in the reduction greenhouse effect gases released atmosphere. In this work, we present high-throughput density functional theory (HT-DFT) study 5,329 cubic and distorted perovskite ABO3 compounds screen for thermodynamically favorable two-step thermochemical water splitting (TWS) materials. From data set more than 11,000 calculations, screened materials based on following: (a) thermodynamic stability (b) oxygen vacancy formation energy that allow TWS. our screening strategy, identify 139 potential new candidates TWS application. Several these compounds, such CeCoO3 BiVO3, have not been experimentally explored yet avenues further research. We show taking into consideration all phases A–B–O ternary phase, opposed only calculating compound, crucial assess correctly compound it reduces number from 383. Finally, large containing stabilites, oxidation states, ionic sizes allowed us revisit structural maps perovskites by showing stable unstable simultaneously.