Advancing the Synthetic Frontiers of Noble-Metal-Containing Oxides

Part 1. Non-Technical Summary Integrating advanced synthesis techniques with predictive computational modeling holds great promise for vastly accelerating the discovery of solid-state materials vital to many technological applications. However, as a research community we currently do not sufficiently understand the factors that determine whether and how materials designed in-silico can be synthesized. This represents a crucial scientific barrier. With support by the Solid State and Materials Chemistry Program, the principal investigator and his research group address the fundamental challenges of applying low-temperature reaction methods, coupled with cutting-edge computational modeling, to develop a class of metallic oxides that exhibit ultrahigh electrical conductivities. The research facilitates the discovery of new materials with exceptional electronic properties and structures. Such materials are key to developing next-generation electronic devices, including for use in high performance computing and efficient energy transmission and storage. More generally, progress in expanding the approach to synthesize novel materials contributes to a deeper understanding of how to convert theoretical predictions from computational databases into real-world materials that can be applicable to a broad spectrum of key technologies. This project also enables state-of-the-art interdisciplinary scientific training for students in the field of solid-state materials chemistry. Outreach activities engage faculty and students from local and regional institutions in professional training workshops that focus on characterization techniques and high-performance computing. Part 2. Technical Summary Innovative approaches for effectively merging computational techniques with experimental synthetic research are in growing demand across many areas of solid-state chemistry, particularly for materials predicted to exist near or beyond the thresholds of thermodynamic stability. The primary objective of this research project, supported by the Solid State and Materials Chemistry Program, is to address the fundamental challenges underlying the synthesis and kinetic stabilization of noble-metal-containing oxides that incorporate Pd(I) or Pt(I) cations. The relatively few known Pd(I)/Pt(I) oxides, which crystallize in the delafossite structure type, exhibit the highest known electrical conductivities among all oxides, rivaling those of copper and silver. The synthetic limits in these systems are investigated through low-temperature reactions in eutectic salt mixtures, in situ X-ray diffraction techniques, and electronic structure calculations. The principal investigator and his research group develop an in depth understanding and capability to tune the remarkable structures of these materials and their electronic properties, thus unlocking their technological potential in electronics for high-performance computing, energy storage and transmission devices, quantum technologies, as well as in optoelectronic devices. Key relationships between their synthesizability, thermodynamic stability, and electronic properties are examined by synergistic computational efforts using density functional theory. Research students receive scientific training in solid-state materials chemistry, encompassing advanced synthesis, characterization, and computational methods. Outreach initiatives include annual workshops that cover the basics of powder X-ray diffraction and the application of high-performance computing for modeling solid-state structures, engaging faculty and student participants from local and regional institutions. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria. NSF Award ID: 2609488 | Program: 01002627DB NSF RESEARCH & RELATED ACTIVIT | Principal Investigator: Paul Maggard | Institution: Baylor University, WACO, TX | Award Amount: $579,683 View on NSF Award Search: https://www.nsf.gov/awardsearch/show-award/?AWD_ID=2609488 View on Research.gov: https://www.research.gov/awardapi-service/v1/awards/2609488.html