We identified a new crystal structure, Mn3(PO4)2•3H2O, that precipitates spontaneously and shows high catalytic performance in water oxidation reaction. We found that the structural flexibility could stabilize the Jahn-Teller distortion of oxidized Mn. Theoretically, valuable insights into the interplay between atomic structure and catalytic activity are provided.Published in Journal of the American Chemical Society
Recently, remarkable advances in computing power and first-principles calculation techniques present a new opportunity to explore this unexploited land. As the fast and accurate prediction using first-principles calculation is enabled, the high-throughput calculation is rising up as a strong tool for the data mining of materials properties.