INF – Automation of interdisciplinary research data management for catalysis

INF
INF

Objective

This project deals with data handling strategies including standard tools like open access publishing, data storage of all meta-data and reduced data sets, linkage of all data used for publications to the corresponding doi, but also the development and use of tools to compare catalytic data, characterization data as well as simulations. The software tool CaRMeN will serve as a starting point for the development of efficient software for an interdisciplinary research data management flow, with a focus on data from theory, the massive amount of data from characterization, and experimental data from engine test benches and the physical and chemical models and numerical simulation codes.

Project-related publications by participating researchers

Prof. Dr. Olaf Deutschmann

H. Gossler, L. Maier, S. Angeli, S. Tischer, O. Deutschmann, CaRMeN: An improved computer-aided method for developing catalytic reaction mechanisms. Catalysts, 2019, 9, 227

DOI: 10.3390/catal9030227

H. Gossler, L. Maier, S. Angeli, S. Tischer, O. Deutschmann, CaRMeN – A tool for analyzing and deriving kinetics in the real world.Phys. Chem. Chem. Phys. 2018, 20, 10857-10876

DOI: 10.1039/C7CP07777G

O. Deutschmann. Modeling of the interactions between catalytic surfaces and gas-phase. Catal. Lett. 2015, 145, 272-289

DOI: 10.1007/s10562-014-1431-1

O. Deutschmann, S. Tischer, S. Kleditzsch, V. Janardhanan, C. Correa, D. Chatterjee, N. Mladenov, H. D. Minh, H. Karadeniz, M. Hettel, V. Menon, DETCHEM Software package, 2.7 ed., www.detchem.de, Karlsruhe 2018
Dr. Thomas Sheppard

T.L. Sheppard, S.W.T. Price, F. Benzi, S. Baier, M. Klumpp, R. Dittmeyer, W. Schwieger and J.-D. Grunwaldt, In situ multimodal 3D chemical imaging of a hierarchically-structured core@shell catalyst. J. Am. Chem. Soc. 2017, 139, 7855-7863

DOI: 10.1021/jacs.7b02177

J. Becher, T.L. Sheppard, Y. Fam, S. Baier, W. Wang, D. Wang, S. Kulkarni, T.F. Keller, M. Lyubomirskiy, D. Brueckner, M. Kahnt, A. Schropp, C.G. Schroer, J.-D. Grunwaldt, Mapping the pore architecture of structured catalyst monoliths from nanometer to centimeter scale with electron and X-ray tomographies. J. Phys. Chem. C. 2019, 123, 25197-25208

DOI: 10.1021/acs.jpcc.9b06541

Prof. Dr. Felix Studt
S.A. Schunk, O. Deutschmann, F. Studt, J.-D. Grunwaldt, C. Wöll, et al. GeCats White paper: The digitalization of catalysis- related sciences. German Catalysis Society, Frankfurt am Main, 2019

J. S. Hummelshøj, F. Abild-Pedersen, F. Studt, T. Bligaard, J. K. Nørskov, CatApp: A web application for surface chemistry and heterogeneous catalysis. Angew. Chem. Int. Ed. 2012, 51, 272-274

DOI: 10.1002/anie.201107947

A. C. Lausche, J. S. Hummelshøj, F. Abild-Pedersen, F. Studt, J. K. Nørskov, Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde. J. Catal. 2012, 291, 133-137

DOI: 10.1016/j.jcat.2012.04.017

K. Blondal, J. Jelic, E. Mazeau, F. Studt, R. H. West, C. F. Goldsmith, Computer-generated kinetics for coupled heterogeneous/ homogeneous systems: A case study in catalytic combustion of methane on Platinum. Ind. Eng. Chem. Res. 2019, 58, 17682-17691

DOI: 10.1021/acs.iecr.9b01464