Theoretical screening study for Ca positive electrodes published in Chem. Mater.

17 Jul 2021

Wang and Juefan’s paper on computationally screening for Ca posititve electrodes was published today in Chemistry of Materials. Searching through the chemical spaces of oxides and chalcogenides, the study used a set of robust filtering criteria, including redox-activity, thermodynamic stabiity, and charge-neutrality to arrive at a set of 10 candidate compounds, which were further evaluated using density functional theory-based calculations. Importantly, the study found two previously unreported candidates, namely, CaV2O4 and CaNb2O4, both of which exhibit fair Ca mobility. Finally, the paper unearthed a set of updated design principles for constructing facile ionic conductors. The work was led by Prof. Piero Canepa (National University of Singapore), in collaboration with Dr. Sai Gautam Gopalakrishnan.

© Sai Gautam Gopalakrishnan - Powered by Jekyll and adapted from, with inputs from PC.