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Our primary research interests are in the areas of nanomaterial science and heterogeneous (electro-) catalysis for energy conversion. Our goal is to use computer simulations to obtain a deeper - molecular - understanding of key issues in these areas, such as the self-assembly process in catalyst synthesis, the structure-performance relationship of small metal clusters on high-surface-area supports, the importance of solid-solid interfaces, the sulfur and carbon interaction with catalysts and electrodes for fuel cells, and the specific effect of a liquid solvent on the activity and selectivity of a heterogeneous catalyst. Ultimately, we aim to elucidate the physical effects that must be considered for the design and production of highly selective heterogeneous (electro-) catalysts with a long lifetime. Due to the high selectivity and activity of such catalytic materials, chemical processes can make better use of the world's limited resources and become more environmentally benign.
Despite
significant advances in computer algorithms and the increasing
availability of computational resources, molecular modeling and
simulation of large, complex systems at the atomic level remains a
challenge and is currently limited to relatively simple, well-defined
materials. To enable simulations of complex systems that accurately
reflect experimental observations, continued advances in modeling
potential energy surfaces and statistical mechanical sampling are
necessary. While studying systems relevant for catalysis, we develop
new theoretical and computational tools for the investigation of these
complex chemical systems. Our tool development efforts are at the
interface between engineering, chemistry, physics, and
computer science and are rooted
in classical, statistical, and quantum mechanics with a
special
focus on novel multiscale methods.
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