Designing Electrochemical Energy Storage from First Principles

Feb 26, 2014  |  4:00pm | ESB 1001
Anton Van der Ven
Associate Professor of Materials, UC Santa Barbara

The ability to predict a variety of important thermodynamic and kinetic properties of electrode and electrolyte materials from first principles is providing opportunities to explore and design new battery concepts. Electrochemical energy storage at its core relies on the ability to convert the energy released or consumed by the formation or breaking of chemical bonds into electrical work. While most rechargeable batteries rely on intercalation processes in which a shuttled species such as Li fills interstitial sites within rigid host materials, other, kinetically more complex, reaction mechanisms promise substantial increases in energy storage capabilities. Displacement and conversion reactions are examples of alternative Li insertion mechanisms and involve the simultaneous extrusion of a valence shifting transition metal. The increased complexity of these insertion mechanisms makes their control within a battery difficult. Non-intercalation reaction mechanisms in general are often accompanied by substantial hysteresis and sluggish rate capabilities. Elucidating the rate limiting steps and the kinetic factors responsible for hysteresis and slow kinetics experimentally is very challenging. First-principles computational tools are proving invaluable as a complement to experiment in isolating crystallographic, thermodynamic and kinetic properties of new electrode materials that cause hysteresis and slow charge and discharge rates. In this talk I will illustrate how the application of first-principles statistical mechanics enables the prediction and elucidation of dynamic processes within electrodes and the design of new electrochemical energy devices.


Anton Van der Ven is associate professor in the Materials Department at UCSB. He obtained a PhD in Materials Science from MIT and an engineering degree in Metallurgy and Applied Materials Science from the University of Louvain, Belgium. He joined the University of Michigan as an assistant professor in 2005, following a post doc at MIT. Van der Ven joined the Materials Department at UCSB in the summer of 2013. Van der Ven studies the thermodynamic, kinetic and mechanical properties of a wide variety of materials of technological importance. His research interests are in the area of computational materials science with a focus on developing and applying first-principles statistical mechanical methods to predict properties of materials for energy storage and high temperature structural applications. Van der Ven’s interests are devoted to understanding the mechanisms of phase transformations that couple diffusion and structural changes and in developing first-principles theories of non-equilibrium processes in the solid state. While a major emphasis of Van der Ven’s research focuses on materials for energy storage, he also studies super alloys and high temperature oxides for structural applications as well as corrosion processes in materials for nuclear applications.

Event TypeSeminar