Scientific Events

Speaker: Prof. Dr. Rossitza Pentcheva

Understanding and Improving the Catalytic Activity of Transition Metal Oxide Surfaces: " Insights from DFT+U Calculations"

The development and improvement of catalysts for chemical energy conversion, such as (photo-)electrocatalytic water splitting or alcohol oxidation, requires mechanistic understanding at theatomic/molecular level. In my talk I will address several examples for the application of densityfunctional theory calculations to model, understand and tailor the catalytic activity of anodematerials for water splitting. To disentangle the role of structural motifs, crystallographic orientationand dopants, I will focus on iron and cobalt containing transition metal oxides with spinel [1-3],corundum [4] vs. perovskite [5] structure. The aim is to establish a link between the energetic trendsand the underlying structural and electronic properties and to identify potential active sites. Afurther topic is the reduction of iron oxide surfaces and bulk via hydrogen adsorption [6] andincorporation.Funding by the German Research Foundation DFT within SPP 1613 and CRC TRR247 as well ascomputational time at the Leibniz Rechenzentrum and the supercomputer MagnitUDE at UDE isgratefully acknowledged.[1] K. Chakrapani, G. Bendt, H. Hajiyani, I. Schwarzrock, T. Lunkenbein, S. Salamon, J. Landers, H.Wende, R. Schlögl, R. Pentcheva, M. Behrens, S. Schulz, ChemCatChem. 9, 2988-2995, (2017)[2] H. Hajiyani, R. Pentcheva, ACS Catal. 8, 11773-11782 (2018)[3] Y. Peng, H. Hajiyani, R. Pentcheva, ACS Catal. 11, 5601–5613, (2021)[4] A.G. Hufnagel, H. Hajiyani, S. Zhang, T. Li, O. Kasian, B. Gault, B. Breitbach, T. Bein, D. Fattakhova-Rohlfing, C. Scheu, R. Pentcheva, Adv. Funct. Mater., 165, 1804472 (2018)[5] A. Füngerlings, A. Koul, M. Dreyer, A. Rabe, D. M. Morales, W. Schuhmann, M. Behrens, and R.Pentcheva, Chemistry - A European Journal, accepted.[6] G. S. Parkinson, N. Mulakaluri, Y. Losovyj, P. Jacobson, R. Pentcheva, and U. Diebold, Phys. Rev. B82, 125413 (2010).
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