We study the physics and chemistry of materials using atomistic computational methods and high-performance computing technology, particularly for clean energy production and storage applications.
Professor Persson directs the Materials Project which is a multi-institution, multi-national effort to compute the properties of all inorganic materials and provide the data and associated analysis algorithms to researchers free of charge. The ultimate goal of the initiative is to drastically reduce the time needed to invent new materials by focusing costly and time-consuming experiments on compounds that show the most promise computationally. Within the Persson group, we use our expertise in materials informatics and the high-throughput infrastructure of the Materials Project to design novel photocatalysts, multi-valent battery electrode materials, Li-ion battery electrode materials and electrolytes for beyond-Li energy storage solutions.
Previous work includes understanding the properties of Li-graphene, phase transformations in the high-voltage Ni-Mn spinel, the intercalation mechanism in the Li excess materials, novel oxide photocatalysts, novel multi-valent cathodes and the correlation between solvation structure and electrolyte performance in multi-valent electrolytes.