The Governors of the University of Alberta

Published purpose

Perovskite oxides (e.g. CaTiO3) find applications in next-generation energy storage and conversion technologies. Ca, Ti, and O sites can be replaced by many elements to improve performance. The resultant compositions and structures can reach astronomical numbers, precluding the evaluation of all the compositions experimentally. Artificial Intelligence is rising to the task to design new materials in practical times. Ba2Ca0.66Nb1.34-xFexO6-δ is one member of this family with an astoundingly large parameter space. A purely empirical approach is futile. Computational techniques such as density functional theory accelerated by machine learning are essential. The Project will augment available experimental and computational data to design new non-stoichiometric perovskite oxides with a primary objective focused on water-splitting to generate hydrogen using heat, light, electrical bias, or combinations thereof. Success will see new catalytic materials of unprecedented performance with great potential benefits to science and engineering, the environment, and the Canadian economy.