Principal Investigator: Nelson Y. Dzade

Status: Active

More Details: https://sites.google.com/view/nelsondzade/research?authuser=0#h.1jnzc03b477u

Description:

The energy trilemma, which consists of energy security, energy accessibility, and environmental sustainability, has become a crucial challenge for governments when formulating energy policies. The task of meeting the growing global energy demands while simultaneously reducing carbon emissions caused by our heavy reliance on fossil fuels is one of the most significant challenges facing humanity in the 21st century. Solar power presents a remarkable opportunity to provide clean energy to society by replacing coal and oil in electricity generation and transportation. The abundance and availability of solar resources make it a promising solution to mitigate the environmental and societal impacts of climate change. Currently, solar technologies contribute to national energy production to varying degrees. However, in order for solar energy to become widely adopted in the mainstream electricity industry at a lower cost, it is necessary to develop devices using inexpensive materials that are abundant on Earth. In our research, we utilize advanced materials theory and simulation techniques to predict new solar absorber materials made from elements that are abundant on our planet. Additionally, we aim to enhance the stability and solar conversion performance of existing materials through engineering methods. Important recurring themes in our work include bandgap engineering, interface engineering, band alignment, and offset engineering. Accurately determining and manipulating the magnitude of band offsets is crucial as it influences the transport phenomena across interfaces and the characteristics of photovoltaic devices, ultimately leading to improved device performance.

Principal Investigator: Nelson Y. Dzade

Status: Active

More Details: https://sites.google.com/view/nelsondzade/research?authuser=0#h.1jnzc03b477u

Description:

The global demand for power is increasing, and there is a growing need for clean and renewable energy sources. Currently, lithium-ion batteries are at the forefront of energy storage technology and are crucial for various 21st-century applications such as electric vehicles, grid storage, and defense systems, which are essential for achieving a sustainable energy future. However, as society progresses rapidly, there is a pressing requirement for significant advancements in battery materials to meet the criteria of high capacity, long lifespan, low cost, and reliable safety. Consequently, extensive research and development efforts are underway to explore new and efficient energy storage materials and battery systems, with a focus on understanding their underlying mechanisms before implementing them on an industrial scale.

In recent years, density functional theory (DFT) calculations based on first-principles methods have become indispensable tools for the rational design of solid-state lithium batteries with long-lasting stability. These calculations have greatly contributed to the comprehension of electrochemical reaction mechanisms and the virtual screening of promising energy storage materials. Within the realm of battery research, our focus lies in utilizing advanced theoretical methods based on DFT calculations to expedite the exploration of high-performance battery materials. We aim to predict and understand various aspects, including the structural stability, electronic structures, electrochemical reactions, diffusion kinetics, and adsorption kinetics of electrode materials. Additionally, we are also interested in supercapacitors, which offer high-energy capacity but for shorter durations and longer lifetimes. In this area, our objective is to predict the binding energy of ions at the electrode surface, perform quantum capacitance calculations, and unravel the complexities of interfaces in composite supercapacitor electrode materials.

Principal Investigator: Nelson Y. Dzade

Status: Active

More Details: https://sites.google.com/view/nelsondzade/research?authuser=0#h.1jnzc03b477u

Description:

In order to enhance industrial processes, energy conversion, and environmental mitigation, it is crucial to develop new catalysts that can improve efficiency. This requires exploring various aspects of materials development, such as different chemical components, nanoscale structures, and customized electronic properties. Predictive modeling is the most intelligent and efficient approach to navigate through the numerous possibilities. In our research, we combine first-principles electronic structure calculations with experimental collaboration to gain reliable insights into the thermodynamics and kinetics of fundamental steps involved in model catalytic reactions like CO2 conversion, water splitting, and hydrogen evolution reactions (HER). This synergistic combination of computational and experimental methods offers comprehensive and detailed understanding of how chemical reactions occur and how we can precisely control their mechanisms.