AA Emery, JE Saal, S Kirklin, VI Hegde, C Wolverton. High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications. Chem. Mater., 2016, 28 (16),pp 5621–5634.
Multiple images from the paper were chosen for the cover of the most recent issue of Chemistry of Materials. Congratulations to Tony, James, Scott, and Vinay!
Emery et al. employed high-throughput density functional theory to monitor the thermodynamic stability and oxygen vacancy formation energy of ABO3 perovskites from thousands of possible combinations of A and B atoms, with the aim to identify materials that can be synthesized and used for hydrogen production through solar thermochemical water splitting (see top image). Each line (bottom image) represents a stable compound while each dot is an element on either the A- or the B-site. Elements are clustered and colored by group of the periodic table. Interestingly, several unexplored compounds are predicted to be stable and present avenues for new materials synthesis and discovery."