Materiomics is a holistic approach to the study of material systems, focusing on their functionality and behaviour rather than just a collection of individual properties. Our research is dedicated to exploring the less-explored inorganic frontier of materiomics.
Our work is focused on the study of molecular metal oxides, the most abundant materials in the Earth’s crust. Metal oxides are believed to have played a catalytic role in the formation of important biological molecules and have contributed to technological and societal advances throughout human history. We are particularly interested in the self-organization of polyoxometalates (POMs), the most explored class of molecular metal oxides. POMs are negatively charged and made of early transition metals, and we are interested in understanding how their electronic structure and properties can be tuned to achieve advanced functionality, such as “POMtronics.”
Adaptive Self-Organization in POMs
While millions of reported POM compounds exist, only a few classical archetypes have dominated POM-related applications. It is crucial to understand how different synthetic factors influence the adaptive self-organization of POMs and how we can tailor it towards the discovery of new, broadly useful compounds. Experimentally, studying the whole reactive space is impractical due to the unlimited number of synthetic combinations that can influence POM self-organization. However, the virtual structural POM space can be computationally explored, defined by overall connectivity, nuclearity, or building block type/ratio. We have successfully exploited this in silico approach to understand how structural and electronic factors interact to determine the magnetically important heteropolyoxovanadates (heteroPOVs) and catalytically relevant late transition metal-based POMs. Through this project, we are developing theories and concepts that can rationalize structural trends in POM chemistry and enable predictive structure discovery. Using a computer-aided approach, we attempt to develop new POM materials (V, Pd, Au, Pt, and Cu based) and explore their self-organization using a combination of theoretical, spectroscopic, and spectrometric techniques.
“POMtronics” and Advanced Functionalities
POMs exhibit a complex interplay of supramolecular, photo-electronic, redox, and protonation/cation interaction properties. Obtaining insights into this complexity often requires a combined theoretical and experimental approach. Once well-understood, we can make smart and advanced applications of POMs. In our project, we are looking at dynamic functionalities that impact changes in covalent bonding, particularly the metal-metal bonds in POMs and the dynamics of the photo-redox activation of hydroxo moieties. Both topics strongly impact the catalytic conversion of fine organics, such as hydrogen atom transfer catalysis. The metal-metal bonding formation in POMs is also important for their application as molecular switches and electron storage materials. Our research aims to understand these complex interactions better and explore their potential for innovative, dynamic POM-based applications.