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Multiscale Modeling for Rational Design of Catalyst Nanoparticles (invited presentation)

K.J. Cho
The University of Texas at Dallas, US

Keywords: catalyst, oxidation catalyst, diesel, simulation, rational design, nanomaterial design


Nanomaterials are the building blocks of diverse nanotechnology applications, and the size and shape dependant material properties are the key enabling factor of the emerging nanotechnology revolution. Throughout the human history, different technology applications require different functional material properties which are solved by developing different materials for suitable applications (e.g., stone, bronze and iron tools). What is qualitatively different in nanotechnology is the fact that material properties changes in 1-10nm scale so that different technology applications are possible using the same material with different size and shape. Over the last 2 decades we have seen a rapid growth in diverse nanomaterial synthesis capability with increasing control in size and shape. Diverse nanomaterials are shown to have unusual material properties which are different from their bulk counterpart. Even though nanomaterial synthesis technology is rapidly developing, the rational basis guiding such fabrication is in an early stage of development. In order to bring the nanotechnology frontier to the next level of moving toward a mature engineering technology, it is essential to design the nanomaterial components as well as integrated nanostructures and systems. Due to the intrinsic complexity of the nanomaterials, it is important to apply a systematic multiscale simulation method to design any nanomaterials with predictive power. As a representative example, we will discuss the use of rational design of nanoparticles in commercial development of Diesel oxidation catalyst (DOC) starting from conceptual design in 2003 to full commercial scale qualification and production. We will also propose to apply the developed rational design approach to a wide range of applications including energy storage materials.
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