Dr. Tibor Szilvási, assistant professor of chemical and biological engineering and affiliated faculty member of the Alabama Materials Institute, recently received a renewal of his prestigious grant from the U.S. Department of Energy’s Basic Energy Sciences program.
This renewed award, Understanding the Effect of Interfacial Ions on the Atomistic Structure and Chemical Reactivity at Solid/Liquid Interfaces, is a positive outcome from his successful efforts in his earlier efforts. In this program he and his team address fundamental scientific questions that underpin technologies central to modern energy and environmental challenges.
This research involves solid–liquid interfaces, which are central to such processes such as electrocatalysis, energy storage, water desalination, electricity generation, and natural phenomena like mineral dissolution and crystallization. At these interfaces, ions (charged atoms or molecules) often accumulate and play a decisive role in determining chemical reactivity and performance. Despite their importance, interfacial ions remain poorly understood.
“Interfacial ions can dramatically influence how chemical reactions occur at surfaces,” said Szilvási. “However, accurately modeling their behavior is extremely challenging. Their concentrations at interfaces can differ significantly from what we measure in bulk solution, and capturing this behavior requires simulations at very large length and time scales.”
Building a Reliable Computational Framework
The project takes aims to overcome long-standing limitations in simulation methods by developing a rigorous computational framework capable of reliably modeling interfacial ions at the atomic scale. By combining hypothesis-driven computational approaches with benchmark-quality experimental data, the research team will validate and refine their models to ensure real-world relevance.
Key scientific questions that will be addressed include how interfacial ions alter the atomic structure of solid–liquid interfaces and how do electrical potentials, surface termination and electric fields affect ion concentrations at interfaces. By answering these questions, the research will provide new insights into how electrochemical reactions proceed under realistic conditions — knowledge that is essential for designing better catalysts, more efficient energy storage systems and advanced environmental technologies.
“This work is about building a bridge between theory and experiment,” Szilvási explained. “With more accurate computational tools, we can predict and ultimately control chemical reactivity at interfaces, which is essential for developing next-generation energy technologies.”
The renewal of this competitive Department of Energy award underscores the strength of fundamental energy research at The University of Alabama and within the Alabama Materials Institute. Through this continued support, the project will advance fundamental scientific knowledge, train students and researchers in cutting-edge computational methods and further reinforcing the Alabama Materials Institute’s mission to discover, design and deploy materials into society.