Complex metallic alloys (CMAs) have been long viewed as crystallographic curiosity rather than applied materials.1 The situation has been changing over the last decade, as the advanced imaging instrumentation and more powerful computational techniques afforded deeper insight into the structure-property relationships of CMAs. These materials are beyond the realm of 3-D periodic crystal structures. They are characterized by large unit cells which often cannot be adequately described in the conventional 3-D space. An extreme example is offered by quasicrystals, the discovery of which by Shechtman2 earned him the 2011 Nobel prize in chemistry and dramatically shifted our view of what the term “crystal structure” might mean.
The overarching goal of this project is a systematic investigation of CMAs as catalysts in water splitting and petroleum reforming processes. Unfortunately, a heuristic approach to the prediction of possible catalytic activity of such complex structures is hardly possible. To combat this issue, we employ deep learning techniques to analyze the vast database of known intermetallic crystal structures in order to discover CMAs that can exhibit catalytic activity with respect to the aforementioned reactions. Researchers involved in this project gain skills in the synthesis of intermetallic compounds, X-ray diffraction analysis of bulk and nanoscale materials, surface characterization by scanning electron microscopy and X-ray photoelectron spectroscopy, electrochemistry and electrocatalysis, and band structure calculations at the density-functional level of theory. by
- 1. DuBois, J.-M. Useful Quasicrystals. World Scientific: Singapore, 2005; 504 pp.
- 2. Shechtman, D.; Blech, I.; Gratias, D.; Cahn, J. W. Phys. Rev. Lett. 1984, 53, 1951-1953.