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.
We propose an efficient method called “seed-coordinate-anneal” (SCA) to generate amorphous structures based on information on the short-range order. The computational cost of the proposed method is reduced by ~10 times compared to the standard melt-quench approach. The reliability of SCA method was confirmed by comparing with the results of the melt-quench method in amorphous Si, SiO2, Ge2Sb2Te5, and InGaZnO4. The usefulness is verified by estimating the mobility edge for amorphous GeSe with 512 atoms.