Dresden 2020 – wissenschaftliches Programm
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CPP 55: Materials for Energy Storage and Conversion - Battery and Fuel Cell Materials (joint session MM/CPP)
CPP 55.5: Vortrag
Dienstag, 17. März 2020, 15:15–15:30, IFW D
One parabola to fit them all: A response surface approach to computational catalyst screening — •Frederic Felsen, Christoph Scheurer, and Karsten Reuter — TUM, Munich, Germany
In the pursuit of sustainable power-to-fuel (P2X) technologies methanol fuel from renewable resources is one promising route towards reducing global carbon dioxide emissions. One of the many obstacles to overcome on the way to this ambitious goal is the efficient conversion of CO2 rich syngas to methanol. Intricate interface structures are characteristic for all commonly employed catalyst materials for this process, like the state of the art CuZnOAl2O3 . Understanding these surface effects is key for a rational improvement and design of future catalysts.
We present an approach to efficiently characterize solid-solid interface structures by a well defined set of single point DFT calculations. Exploiting ideas from response surface methodology , we actively distort interface structures to evaluate the response of the system on geometric changes. Resulting observables such as adsorption energies of reaction intermediates may directly provide insight into the catalytic activity of the respective interfaces. Furthermore, this novel interface characterization may enable computational screening for multi component catalyst materials. As a first test case metal thin films supported on transition metal oxides will be studied.
 M. Behrens et al., Science, 336, (2012).
 R. H. Myers et al., Response Surface Methodology, Wiley, (2009).