Grants and Contributions:
Title:
Using AI to design multi-element non-stoichiometric perovskite oxides as semiconductors and catalysts.
Agreement Number:
994523
Agreement Value:
$78,100.00
Agreement Date:
Sep 1, 2022 - Aug 31, 2024
Description:
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.
Organization:
National Research Council Canada
Expected Results:
In the short term, anticipated outcomes will be strengthened collaborations across industry, academia, and government to support research excellence. In the medium term, anticipated outcomes will be the development of new and potentially disruptive technologies with collaborators. In the long term, find collaborative solutions to public policy challenges and create stronger innovation systems.
Location:
Edmonton, Alberta, CA T5J 4P6
Reference Number:
172-2022-2023-Q3-994523
Agreement Type:
Grant
Report Type:
Grants and Contributions
Recipient Business Number:
108102831
Recipient Type:
Academia
Recipient's Legal Name:
The Governors of the University of Alberta
Federal Riding Name:
Edmonton Centre
Federal Riding Number:
48014
Program:
Collaborative Science, Technology and Innovation Program - Collaborative R&D Initiatives
Program Purpose:
Collaborate on multiparty research and development programs to catalyze transformative, high-risk, high-reward research with the potential for game-changing scientific discoveries and technological breakthroughs in priority areas.
NAICS Code:
541710