Crystal Structure Determination from Powder Diffraction Patterns with Generative Machine Learning.

Powder X-ray diffraction (PXRD) is a cornerstone technique in materials characterization. However, complete structure determination from PXRD patterns alone remains time-consuming and is often intractable, especially for novel materials. Current machine learning (ML) approaches to PXRD analysis predict only a subset of the total information that comprises a crystal structure.

Metal Ruthenate Perovskites as Heterogeneous Catalysts for the Hydrolysis of Ammonia Borane.

Ammonia borane (NH-BH) is of interest as a hydrogen storage material because of its ease of use and its ability to release three molar equivalents of H(g) via catalytic hydrolysis. Most heterogeneous catalysts for ammonia borane hydrolysis are nanoparticles containing expensive noble metals. Here, we show that metal ruthenate perovskites function as active and durable catalysts for ammonia borane hydrolysis.