Homogeneous and heterogeneous catalysts play essential roles in the reduction of carbon dioxide produced from the combustion of fossil fuels for electricity generation and the creation of fuels from natural feedstocks. Here we develop quantum-chemical approaches to explore catalytic activity in different environments and work in close collaboration with synthetic and experimental chemists and engineers to improve catalytic efficiency.
The chemistries of the active materials and myriad interfaces in electrochemical energy storage (EES) systems play critical roles in operational efficiency, safety, and lifetime. With a focus on EES wherein the active material is primarily comprised of organic-based redox-active molecules, we seek quantum-chemical insights into the how structure impacts redox activity and stability, and make use of quantum-chemical and molecular dynamics simulations to uncover questions related to solubility. We are also derive first-principles understanding models of the mechanisms by which the surface composition of inorganic electrodes and electrolyte chemical structure direct critical ES chemical reactions. Finally, we are leading a multidisciplinary program that brings together materials design, characterization, and deployment, computation and theory, autonomous experimentation, and data analytics and machine learning to discover materials for new generations batteries.
Critical to OSC performance is the possibility to manipulate how individual molecules or polymer chains pack in the solid state, as intermolecular quantum-mechanical phenomena ultimately determine OSC properties. The ability to invoke precise multiscale control of OSC continues to be the key challenge in the field, perhaps even presenting a formidable roadblock for development. Hence, a key goal for our research is to develop an understanding of the full structure-processing-property paradigm for OSC to establish the chemical insight required to synthetically control, both through molecular and process design, the electronic and photophysical characteristics of OSC. Here, we combine quantum chemical calculations with large-scale molecular dynamics simulations to determine those energetic and dynamic characteristics that are critical to the controlled processing of OSC.
Organic semiconductors (OSC) are at the forefront of the evolution of the semiconductor industry towards ultra-flexible / stretchable / wearable, low-cost, low-power electronics and optoelectronics, provide novel materials platforms for power generation and storage, and deliver unmatched sensitivity for in vivo bioelectronics applications. Organic synthetic chemistry offers a near on-demand ability to control the electronic and optical properties and solubility of isolated molecules and polymers, the components that comprise OSC. However, questions remain as to how these molecular-scale building blocks govern material properties. To address these questions, we develop and make use of quantum-chemical approaches to explore connections among molecular structure, materials structure, and the translation of molecular electronic and optical properties to those observed for the material. We also investigate the process of doping, and how the chemical nature of dopants and the OSC determines the efficiency of doping. Our explorations are now culminating the creation of an open-access, curated database for crystalline OSC wherein the data is being used to develop machine learning approaches for OSC discovery and design.
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